(2S)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase编号: 181529
• 分子式: C45H67N9O12
• 平均质量: 926.06658
• 单一同位素质量: 925.49091863
• SMILES: C(=O)(N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C45H67N9O12/c1-26(2)22-32(38(58)52-31(40(60)61)16-13-21-48-41(46)47)53-39(59)33(23-28-14-11-10-12-15-28)51-35(55)25-49-36(56)27(3)50-37(57)34(54-42(62)65-44(4,5)6)24-29-17-19-30(20-18-29)64-43(63)66-45(7,8)9/h10-12,14-15,17-20,26-27,31-34H,13,16,21-25H2,1-9H3,(H,49,56)(H,50,57)(H,51,55)(H,52,58)(H,53,59)(H,54,62)(H,60,61)(H4,46,47,48)/t27-,31-,32+,33+,34+/m0/s1
• InChIKey: MCTUNGYTWOYEHI-XFESCXPASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC传统名: (2S)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid

登记号

• PubChem SID: 164237439
• PubChem CID: 16395223

理论计算性质

• Acid pKa: 3.6867294
• 质子受体: 13
• 质子供体: 10
• LogD (pH = 5.5): 0.94864047
• LogD (pH = 7.4): 0.9540358
• Log P: 0.95399976
• 摩尔折射率: 250.2624 cm^3
• 极化性: 93.77674 Å^3
• 极化表面积: 318.56 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds