(2S)-N-cyclopentyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanediamide

• ChemBase编号: 210633
• 分子式: C28H36N6O5
• 平均质量: 536.62264
• 单一同位素质量: 536.27471828
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)NC1CCCC1)CC(=O)N)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C28H36N6O5/c1-15(2)22(25(37)32-20(14-21(29)35)24(36)30-16-8-4-5-9-16)34-26(38)28(3)23-18(12-13-33(28)27(34)39)17-10-6-7-11-19(17)31-23/h6-7,10-11,15-16,20,22,31H,4-5,8-9,12-14H2,1-3H3,(H2,29,35)(H,30,36)(H,32,37)/t20-,22-,28-/m0/s1
• InChIKey: OKDMHDCSXOJAGB-AHPZTNMXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopentyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanediamide
• IUPAC传统名: (2S)-N-cyclopentyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanediamide

登记号

• PubChem SID: 164266543
• PubChem CID: 16403407

理论计算性质

• Acid pKa: 12.315111
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1453831
• LogD (pH = 7.4): 1.1453785
• Log P: 1.1453831
• 摩尔折射率: 142.0455 cm^3
• 极化性: 56.246098 Å^3
• 极化表面积: 157.7 Å^2
• 可自由旋转的化学键: 8
• 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