tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 106585
• 分子式: C32H46N8O7
• 平均质量: 654.75704
• 单一同位素质量: 654.34894585
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCCNC(=N)N)cc2c1cccc2
• InChI: InChI=1S/C32H46N8O7/c1-19(37-31(45)47-32(2,3)4)27(42)36-18-26(41)40-15-9-13-24(40)29(44)39-23(12-8-14-35-30(33)34)28(43)38-21-16-20-10-6-7-11-22(20)25(17-21)46-5/h6-7,10-11,16-17,19,23-24H,8-9,12-15,18H2,1-5H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H4,33,34,35)/t19-,23-,24-/m0/s1
• InChIKey: SRDBCPPSRCSREX-IGKWTDBASA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate
• 别名: Boc-Ala-Gly-Pro-Arg-MNA; Boc-AGPR-MNA; Boc-Ala-Gly-Pro-Arg-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105536
• PubChem CID: 25108738

理论计算性质

• Acid pKa: 12.219394
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -2.0518043
• LogD (pH = 7.4): -2.0473704
• Log P: -0.05460609
• 摩尔折射率: 185.0742 cm^3
• 极化性: 68.08078 Å^3
• 极化表面积: 217.07 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false