(2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid

• ChemBase编号: 187429
• 分子式: C24H36N6O6S
• 平均质量: 536.64424
• 单一同位素质量: 536.2417039
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H36N6O6S/c1-16-6-8-18(9-7-16)37(35,36)29-14-10-17(11-15-29)22(32)30-13-3-5-20(30)21(31)28-19(23(33)34)4-2-12-27-24(25)26/h6-9,17,19-20H,2-5,10-15H2,1H3,(H,28,31)(H,33,34)(H4,25,26,27)/t19-,20+/m1/s1
• InChIKey: PHQMSIGTLABWDI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid
• IUPAC传统名: (2R)-5-carbamimidamido-2-{[(2S)-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidin-2-yl]formamido}pentanoic acid

登记号

• PubChem SID: 164243339
• PubChem CID: 42648545

理论计算性质

• Acid pKa: 3.5447242
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.74635
• LogD (pH = 7.4): -1.7424389
• Log P: -1.7424326
• 摩尔折射率: 147.1421 cm^3
• 极化性: 53.290195 Å^3
• 极化表面积: 185.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds