5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide

• ChemBase编号: 106180
• 分子式: C30H37N7O7S
• 平均质量: 639.72248
• 单一同位素质量: 639.24751756
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(=O)C(CCCNC(=N)N)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(=O)C1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C30H37N7O7S/c1-18-7-10-21(11-8-18)45(42,43)34-17-26(38)37-14-4-6-24(37)29(41)36-28(40)23(5-3-13-33-30(31)32)35-20-9-12-22-19(2)15-27(39)44-25(22)16-20/h7-12,15-16,23-24,34-35H,3-6,13-14,17H2,1-2H3,(H4,31,32,33)(H,36,40,41)
• InChIKey: PZPDSUNEHIMSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide
• IUPAC传统名: 5-carbamimidamido-2-[(4-methyl-2-oxochromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide
• 别名: N-p-TOSYL-GLY-PRO-ARG-7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE

登记号

• CAS号: 117961-27-0
• PubChem SID: 162087198
• PubChem CID: 44134866

理论计算性质

• Acid pKa: 10.328086
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.7870779
• LogD (pH = 7.4): -1.7236079
• Log P: 0.12920082
• 摩尔折射率: 177.998 cm^3
• 极化性: 64.13179 Å^3
• 极化表面积: 212.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false