(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid

• ChemBase编号: 313134
• 分子式: C201H334N82O55S2
• 平均质量: 4843.44906
• 单一同位素质量: 4840.5300752
• SMILES: N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2[C@@H](C(=O)N[C@H](C(=O)N3[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N4[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CO)C)CCCNC(=N)N)CCCCN)CCCNC(=N)N)CO)CC(=O)N)[C@H](O)C)Cc5ccccc5)[C@H](C)CC)CC(=O)O)CS)CCC4)[C@H](O)C)CCC3)CCCNC(=N)N)CCC2)CC(=O)N)CCC(=O)O)CCC1)CCSC)Cc1c[nH]c2c1cccc2)[C@@H](C)CC)[C@@H](O)C)Cc1ccc(O)cc1
• Canonical SMILES: NCCCC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CO)C)CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@@H]([C@@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)O)N)CCSC)CCC(=O)O)CC(=O)N)CCCNC(=N)N)CS)CC(=O)O)Cc1ccccc1)CC(=O)N)CO)CCCNC(=N)N
• InChI: InChI=1S/C201H334N82O55S2/c1-10-98(3)150(276-173(321)130(87-149(301)302)267-176(324)134(97-339)274-180(328)138-55-34-79-283(138)188(336)154(103(8)288)275-147(298)94-249-177(325)135-52-31-76-280(135)185(333)123(50-29-74-241-200(227)228)264-179(327)137-54-33-78-282(137)187(335)131(86-141(206)292)271-169(317)122(60-61-148(299)300)262-178(326)136-53-32-77-281(136)186(334)124(62-80-340-9)263-170(318)127(83-106-88-243-110-38-16-15-37-108(106)110)269-182(330)151(99(4)11-2)277-184(332)153(102(7)287)278-156(304)109(203)81-105-56-58-107(289)59-57-105)181(329)268-126(82-104-35-13-12-14-36-104)172(320)279-152(101(6)286)183(331)270-129(85-140(205)291)171(319)273-133(96-285)174(322)253-111(40-19-64-231-190(207)208)157(305)248-93-146(297)251-112(39-17-18-63-202)160(308)254-114(42-21-66-233-192(211)212)159(307)250-100(5)155(303)272-132(95-284)175(323)266-128(84-139(204)290)158(306)247-91-144(295)245-89-142(293)244-90-143(294)246-92-145(296)252-113(41-20-65-232-191(209)210)161(309)255-115(43-22-67-234-193(213)214)162(310)256-116(44-23-68-235-194(215)216)163(311)257-117(45-24-69-236-195(217)218)164(312)258-118(46-25-70-237-196(219)220)165(313)259-119(47-26-71-238-197(221)222)166(314)260-120(48-27-72-239-198(223)224)167(315)261-121(49-28-73-240-199(225)226)168(316)265-125(189(337)338)51-30-75-242-201(229)230/h12-16,35-38,56-59,88,98-103,109,111-138,150-154,243,284-289,339H,10-11,17-34,39-55,60-87,89-97,202-203H2,1-9H3,(H2,204,290)(H2,205,291)(H2,206,292)(H,244,293)(H,245,295)(H,246,294)(H,247,306)(H,248,305)(H,249,325)(H,250,307)(H,251,297)(H,252,296)(H,253,322)(H,254,308)(H,255,309)(H,256,310)(H,257,311)(H,258,312)(H,259,313)(H,260,314)(H,261,315)(H,262,326)(H,263,318)(H,264,327)(H,265,316)(H,266,323)(H,267,324)(H,268,329)(H,269,330)(H,270,331)(H,271,317)(H,272,303)(H,273,319)(H,274,328)(H,275,298)(H,276,321)(H,277,332)(H,278,304)(H,279,320)(H,299,300)(H,301,302)(H,337,338)(H4,207,208,231)(H4,209,210,232)(H4,211,212,233)(H4,213,214,234)(H4,215,216,235)(H4,217,218,236)(H4,219,220,237)(H4,221,222,238)(H4,223,224,239)(H4,225,226,240)(H4,227,228,241)(H4,229,230,242)/t98-,99+,100+,101-,102+,103-,109+,111+,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123+,124-,125+,126-,127-,128+,129-,130+,131-,132-,133-,134-,135-,136-,137-,138-,150-,151+,152+,153-,154+/m1/s1
• InChIKey: DBGVIKDHBPWMLR-FCVXXAGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
• IUPAC传统名: (2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
• 别名: RVG-9R peptide

登记号

• CAS号: 1264776-05-7

理论计算性质

• 质子受体: 93
• 质子供体: 88
• LogD (pH = 5.5): -55.937275
• LogD (pH = 7.4): -55.91094
• Log P: -36.613945
• 摩尔折射率: 1334.9142 cm^3
• 极化性: 469.62656 Å^3
• 极化表面积: 2302.02 Å^2
• 可自由旋转的化学键: 159
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Cell Penetrating Peptide

产品相关信息

• 成盐信息: Free Base