methyl 3-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoate

• ChemBase编号: 106429
• 分子式: C32H47N9O10
• 平均质量: 717.76988
• 单一同位素质量: 717.34458875
• SMILES: COC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCC(=O)OC)CO
• InChI: InChI=1S/C32H47N9O10/c1-18-14-28(46)51-24-15-19(8-9-20(18)24)38-30(48)22(7-5-13-36-32(34)35)39-26(44)16-37-29(47)21(6-3-4-12-33)41-31(49)23(17-42)40-25(43)10-11-27(45)50-2/h8-9,14-15,21-23,42H,3-7,10-13,16-17,33H2,1-2H3,(H,37,47)(H,38,48)(H,39,44)(H,40,43)(H,41,49)(H4,34,35,36)/t21-,22-,23-/m0/s1
• InChIKey: CKPONZDCHPIYNN-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoate
• 别名: MeOSuc-Ser-Lys-Gly-Arg-AMC; MeOSuc-SKGR-AMC; MeOSuc-Ser-Lys-Gly-Arg-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105453
• PubChem CID: 25108619

理论计算性质

• Acid pKa: 11.486231
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): -8.952013
• LogD (pH = 7.4): -8.525179
• Log P: -4.3403726
• 摩尔折射率: 193.3334 cm^3
• 极化性: 70.249985 Å^3
• 极化表面积: 306.25 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false