(3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-[({[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-52-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}propanoic acid

• ChemBase编号: 130991
• 分子式: C149H250N52O44S3
• 平均质量: 3570.0963
• 单一同位素质量: 3567.80856254
• SMILES: CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[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)N1)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)CC(C)C)CO)CC(C)C)CO
• 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)N[C@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)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)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)C(C)C)CC(=O)N)CO)CC(=O)O)CCCNC(=N)N)CCSC)[C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)N
• InChI: InChI=1S/C149H250N52O44S3/c1-15-77(12)115-139(240)175-65-109(211)178-102(69-205)135(236)189-93(54-74(6)7)131(232)196-100(67-203)119(220)173-62-108(210)177-91(52-72(2)3)117(218)171-63-110(212)180-104(137(238)191-96(58-106(152)208)134(235)198-114(76(10)11)140(241)194-94(55-75(8)9)129(230)184-85(32-22-45-166-145(155)156)122(223)182-88(35-25-48-169-148(161)162)125(226)195-99(143(244)245)57-80-38-40-81(207)41-39-80)71-248-247-70-103(179-111(213)64-174-120(221)101(68-204)197-133(234)98(60-113(216)217)192-124(225)87(34-24-47-168-147(159)160)183-126(227)90(42-51-246-14)187-141(242)116(78(13)206)200-128(229)84(30-19-20-43-150)186-138(239)105-37-27-50-201(105)142(243)82(151)66-202)136(237)190-95(56-79-28-17-16-18-29-79)118(219)172-61-107(209)176-83(31-21-44-165-144(153)154)121(222)181-86(33-23-46-167-146(157)158)123(224)188-92(53-73(4)5)130(231)193-97(59-112(214)215)132(233)185-89(127(228)199-115)36-26-49-170-149(163)164/h16-18,28-29,38-41,72-78,82-105,114-116,202-207H,15,19-27,30-37,42-71,150-151H2,1-14H3,(H2,152,208)(H,171,218)(H,172,219)(H,173,220)(H,174,221)(H,175,240)(H,176,209)(H,177,210)(H,178,211)(H,179,213)(H,180,212)(H,181,222)(H,182,223)(H,183,227)(H,184,230)(H,185,233)(H,186,239)(H,187,242)(H,188,224)(H,189,236)(H,190,237)(H,191,238)(H,192,225)(H,193,231)(H,194,241)(H,195,226)(H,196,232)(H,197,234)(H,198,235)(H,199,228)(H,200,229)(H,214,215)(H,216,217)(H,244,245)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)(H4,163,164,170)/t77-,78+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,114-,115-,116-/m0/s1
• InChIKey: REIZCGMXQDPCLB-JJUAJPTCSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-[({[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-52-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-[({[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-52-yl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}propanoic acid
• 别名: BNP-32; Brain Natriuretic Peptide-32 Porcine

登记号

• CAS号: 117345-87-6
• MDL号: MFCD00076242
• PubChem SID: 162225269
• PubChem CID: 71308373

理论计算性质

• Acid pKa: 3.1283388
• 质子受体: 64
• 质子供体: 60
• LogD (pH = 5.5): -35.20281
• LogD (pH = 7.4): -35.17531
• Log P: -26.080334
• 摩尔折射率: 951.3404 cm^3
• 极化性: 346.51865 Å^3
• 极化表面积: 1593.12 Å^2
• 可自由旋转的化学键: 87
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: pig ... BNP(396844)

产品相关信息

• 纯度: ≥97% (HPLC)
• 主要成分: Peptide content, ~70%

详细说明

Sigma Aldrich - B6651

Amino Acid Sequence
Ser-Pro-Lys-Thr-Met-Arg-Asp-Ser-Gly-Cys-Phe-Gly-Arg-Arg-Leu-Asp-Arg-Ile-Gly-Ser-Leu-Ser-Gly-Leu-Gly-Cys-Asn-Val-Leu-Arg-Arg-Tyr [Disulfide Bridge:10-26]
Biochem/physiol Actions
Brain natriuretic peptide (type B natriuretic peptide) was originally isolated from brain, but is mainly produced in myoendocrine cells of the heart ventricles from which it is released into the circulation. It is involved in blood pressure control and cardiovascular homeostasis.