(2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

• ChemBase编号: 200758
• 分子式: C28H42N6O5
• 平均质量: 542.67028
• 单一同位素质量: 542.32166847
• SMILES: C(=O)(N1[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1)C1(CCN(C(=O)[C@H](N)C)CC1)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@H](N)C)c1ccccc1)C
• InChI: InChI=1S/C28H42N6O5/c1-18(2)16-21(24(36)31-17-23(30)35)32-25(37)22-10-7-13-34(22)27(39)28(20-8-5-4-6-9-20)11-14-33(15-12-28)26(38)19(3)29/h4-6,8-9,18-19,21-22H,7,10-17,29H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t19-,21-,22+/m1/s1
• InChIKey: DHSJVRGJYFXIKE-FCEUIQTBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide
• IUPAC传统名: (2R)-2-{[(2S)-1-{1-[(2R)-2-aminopropanoyl]-4-phenylpiperidine-4-carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

登记号

• PubChem SID: 164256668
• PubChem CID: 16399705

理论计算性质

• Acid pKa: 12.2236805
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.283993
• LogD (pH = 7.4): -1.6544293
• Log P: -0.633861
• 摩尔折射率: 145.674 cm^3
• 极化性: 57.000774 Å^3
• 极化表面积: 167.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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