(2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid

• ChemBase编号: 181074
• 分子式: C27H43N7O5
• 平均质量: 545.67422
• 单一同位素质量: 545.33256751
• SMILES: C(=O)(N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)[C@H](NC(=O)C1CCNCC1)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)C1CCNCC1)C
• InChI: InChI=1S/C27H43N7O5/c1-17(2)15-21(24(36)32-20(26(38)39)9-6-12-31-27(28)29)34-25(37)22(16-18-7-4-3-5-8-18)33-23(35)19-10-13-30-14-11-19/h3-5,7-8,17,19-22,30H,6,9-16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,28,29,31)/t20-,21-,22-/m1/s1
• InChIKey: YCLSGBYEXPCGIV-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid
• IUPAC传统名: (2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid

登记号

• PubChem SID: 164236984
• PubChem CID: 45490389

理论计算性质

• Acid pKa: 3.596624
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -4.6044693
• LogD (pH = 7.4): -4.0150614
• Log P: -1.4861965
• 摩尔折射率: 156.6859 cm^3
• 极化性: 56.994686 Å^3
• 极化表面积: 198.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds