(2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoic acid

• ChemBase编号: 183960
• 分子式: C36H44N4O6
• 平均质量: 628.75776
• 单一同位素质量: 628.32608515
• SMILES: C12(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCCCNC(=O)OCc3ccccc3)Cc3c[nH]c4c3cccc4)C[C@@H]3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)C12CC3C[C@@H](C2)CC(C1)C3)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C36H44N4O6/c41-32(39-30(33(42)43)12-6-7-13-37-35(45)46-22-23-8-2-1-3-9-23)31(17-27-21-38-29-11-5-4-10-28(27)29)40-34(44)36-18-24-14-25(19-36)16-26(15-24)20-36/h1-5,8-11,21,24-26,30-31,38H,6-7,12-20,22H2,(H,37,45)(H,39,41)(H,40,44)(H,42,43)/t24-,25?,26?,30-,31-,36?/m1/s1
• InChIKey: ZUCWWCWTYWICRJ-IXDVHNBCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC传统名: (2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoic acid

登记号

• PubChem SID: 164239870
• PubChem CID: 9511116

理论计算性质

• Acid pKa: 3.7193842
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.312131
• LogD (pH = 7.4): 1.7948378
• Log P: 5.092537
• 摩尔折射率: 171.6808 cm^3
• 极化性: 68.27948 Å^3
• 极化表面积: 149.62 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds