(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

• ChemBase编号: 128583
• 分子式: C38H63N7O8
• 平均质量: 745.94892
• 单一同位素质量: 745.47381201
• SMILES: OC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](CC)C)N
• InChI: InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: RZMLVIHXZGQADB-YLUGYNJDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
• 别名: Neuromedin N

登记号

• CAS号: 102577-25-3
• PubChem SID: 162222890
• PubChem CID: 3025353; 9940301
• IUPHAR配体索引: 1578
• 维基百科标题: Neuromedin_N

理论计算性质

• Acid pKa: 3.722833
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -2.6083295
• LogD (pH = 7.4): -0.9221936
• Log P: -0.30734473
• 摩尔折射率: 199.4523 cm^3
• 极化性: 78.80942 Å^3
• 极化表面积: 246.28 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false