methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate

• ChemBase编号: 3805
• 分子式: C29H47N5O7
• 平均质量: 577.71278
• 单一同位素质量: 577.34754887
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19+,21-,22-,24-,25-/m0/s1
• InChIKey: IUDCAKKZLXFOQA-FDCFHUKCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate
• 别名: Skf 107457

登记号

• CAS号: 144285-77-8
• PubChem SID: 46508521; 160967242
• PubChem CID: 46936917

理论计算性质

JChem

• Acid pKa: 12.053203
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -1.8602005
• LogD (pH = 7.4): -0.17130598
• Log P: 0.59557337
• 摩尔折射率: 152.408 cm^3
• 极化性: 60.493626 Å^3
• 极化表面积: 188.95 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.22
• LOG S: -4.39
• 溶解度: 2.37e-02 g/l

详细说明

DrugBank - DB04191

Drug information: experimental