(2S,3S)-N-[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-[(morpholine-4-carbonyl)amino]butanamido]butanamido]pentanamide

• ChemBase编号: 106581
• 分子式: C35H52N6O7
• 平均质量: 668.82338
• 单一同位素质量: 668.38974803
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)Nc1cc(OC)c2c(c1)cccc2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C35H52N6O7/c1-9-22(6)30(34(45)36-23(7)31(42)37-25-18-24-12-10-11-13-26(24)27(19-25)47-8)39-32(43)28(20(2)3)38-33(44)29(21(4)5)40-35(46)41-14-16-48-17-15-41/h10-13,18-23,28-30H,9,14-17H2,1-8H3,(H,36,45)(H,37,42)(H,38,44)(H,39,43)(H,40,46)/t22-,23-,28-,29-,30-/m0/s1
• InChIKey: MKVKUGYTXGIHQS-YMGWWJNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-N-[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-[(morpholine-4-carbonyl)amino]butanamido]butanamido]pentanamide
• IUPAC传统名: (2S,3S)-N-[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanamido]butanamido]pentanamide
• 别名: Mu-Val-Val-Ile-Ala-MNA; Mu-VVIA-MNA; Mu-Val-Val-Ile-Ala-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105533
• PubChem CID: 25108734

理论计算性质

• Acid pKa: 11.929656
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 2.899046
• LogD (pH = 7.4): 2.8990347
• Log P: 2.8990462
• 摩尔折射率: 182.1564 cm^3
• 极化性: 71.70264 Å^3
• 极化表面积: 167.2 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false