(2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-6-amino-2-acetamidohexanamido]pentanediamide

• ChemBase编号: 106456
• 分子式: C41H66N12O9
• 平均质量: 871.03774
• 单一同位素质量: 870.50757175
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCCN)CCC(=O)N
• InChI: InChI=1S/C41H66N12O9/c1-23(2)20-32(40(61)51-30(12-9-19-47-41(45)46)36(57)49-26-13-14-27-24(3)21-35(56)62-33(27)22-26)53-38(59)29(11-6-8-18-43)50-39(60)31(15-16-34(44)55)52-37(58)28(48-25(4)54)10-5-7-17-42/h13-14,21-23,28-32H,5-12,15-20,42-43H2,1-4H3,(H2,44,55)(H,48,54)(H,49,57)(H,50,60)(H,51,61)(H,52,58)(H,53,59)(H4,45,46,47)/t28-,29-,30-,31-,32-/m0/s1
• InChIKey: MCFRESQPXYOXHO-XDIGFQIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-6-amino-2-acetamidohexanamido]pentanediamide
• IUPAC传统名: (2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-6-amino-2-acetamidohexanamido]pentanediamide
• 别名: Ac-Lys-Gln-Lys-Leu-Arg-AMC; Ac-KQKLR-AMC; Ac-Lys-Gln-Lys-Leu-Arg-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105465
• PubChem CID: 25108643

理论计算性质

• Acid pKa: 11.570182
• 质子受体: 13
• 质子供体: 12
• LogD (pH = 5.5): -10.905497
• LogD (pH = 7.4): -10.059605
• Log P: -3.012937
• 摩尔折射率: 241.517 cm^3
• 极化性: 89.280365 Å^3
• 极化表面积: 357.93 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false