(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(3-carbamimidamidopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide

• ChemBase编号: 134106
• 分子式: C51H69N13O11S2
• 平均质量: 1104.30406
• 单一同位素质量: 1103.46809209
• SMILES: C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1ccccc1)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
• Canonical SMILES: NC(=N)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC([C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)N)[C@H](O)C)(C)C)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1
• InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(3-carbamimidamidopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(3-carbamimidamidopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide
• 别名: CTAP

登记号

• CAS号: 103429-32-9
• MDL号: MFCD00671434
• PubChem SID: 162228383
• PubChem CID: 10418702

理论计算性质

• Acid pKa: 9.502645
• 质子受体: 15
• 质子供体: 16
• LogD (pH = 5.5): -6.4504905
• LogD (pH = 7.4): -4.5027814
• Log P: -2.373622
• 摩尔折射率: 298.4447 cm^3
• 极化性: 113.41322 Å^3
• 极化表面积: 411.19 Å^2
• 可自由旋转的化学键: 17
• 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: rat ... Pnoc(25516)

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - C6352

Amino Acid Sequence
D-Phe-Cys-Tyr-D-Trp-Arg-Thr-Pen-Thr-NH2
Biochem/physiol Actions
Selective μ-opioid receptor antagonist.