2-[2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-({1-[6-amino-2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-carbamoylpropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido)acetamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido)propanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]-3-hydroxybutanoic acid

• ChemBase编号: 104066
• 分子式: C88H133N27O28
• 平均质量: 2017.16172
• 单一同位素质量: 2015.98133675
• SMILES: CC(O)C(NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C(O)C)CCC(=O)N)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO)CO)Cc1ccc(cc1)O)C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)Cc1ccccc1)CC(=O)N
• InChI: InChI=1S/C88H133N27O28/c1-44(84(140)114-33-11-18-63(114)81(137)106-55(28-29-65(91)123)75(131)113-70(46(3)120)86(142)143)101-73(129)53(16-9-31-97-87(93)94)104-74(130)54(17-10-32-98-88(95)96)105-79(135)61(42-117)111-80(136)62(43-118)110-78(134)60(41-116)103-68(126)39-99-72(128)57(37-49-22-26-51(122)27-23-49)102-67(125)40-100-83(139)69(45(2)119)112-82(138)64-19-12-34-115(64)85(141)56(15-7-8-30-89)107-77(133)59(38-66(92)124)109-76(132)58(36-47-13-5-4-6-14-47)108-71(127)52(90)35-48-20-24-50(121)25-21-48/h4-6,13-14,20-27,44-46,52-64,69-70,116-122H,7-12,15-19,28-43,89-90H2,1-3H3,(H2,91,123)(H2,92,124)(H,99,128)(H,100,139)(H,101,129)(H,102,125)(H,103,126)(H,104,130)(H,105,135)(H,106,137)(H,107,133)(H,108,127)(H,109,132)(H,110,134)(H,111,136)(H,112,138)(H,113,131)(H,142,143)(H4,93,94,97)(H4,95,96,98)
• InChIKey: HLOCSQLWBVBRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-({1-[6-amino-2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-carbamoylpropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido)acetamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido)propanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]-3-hydroxybutanoic acid
• IUPAC传统名: 2-[2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-({1-[6-amino-2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-carbamoylpropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido)acetamido]-3-hydroxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido)propanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]-3-hydroxybutanoic acid
• 别名: IGF-I Frag. 24-41; INSULIN-LIKE GROWTH FACTOR I, Fragment 24-41

登记号

• PubChem SID: 162105846
• PubChem CID: 44134783

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 3.1441987
• 质子受体: 36
• 质子供体: 33
• LogD (pH = 5.5): -24.151367
• LogD (pH = 7.4): -22.055681
• Log P: -19.721296
• 摩尔折射率: 519.9524 cm^3
• 极化性: 194.70627 Å^3
• 极化表面积: 918.05 Å^2
• 可自由旋转的化学键: 61

分子性质

安全信息

• 保存条件: -20°C

详细说明

MP Biomedicals - 02154467

(IGF-I Frag. 24-41) Human, Synthetic H2N-Tyr-Phe-Asn-Lys-Pro-Thr-Gly- Tyr-Gly-Ser-Ser-Ser-Arg-Arg-Ala- Pro-Gln-Thr-OH This peptide corresponds to the 24-41 fragment of human IGF-I.