2-[(2R)-5-(carbamoylamino)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanamido]acetic acid

• ChemBase编号: 215766
• 分子式: C27H32N4O8
• 平均质量: 540.56498
• 单一同位素质量: 540.222014
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@@H](C(=O)NCC(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@@H](C(=O)NCC(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C27H32N4O8/c1-14-15(8-9-23(32)31-19(6-4-10-29-27(28)37)25(35)30-13-24(33)34)26(36)39-21-12-22-18(11-17(14)21)16-5-2-3-7-20(16)38-22/h11-12,19H,2-10,13H2,1H3,(H,30,35)(H,31,32)(H,33,34)(H3,28,29,37)/t19-/m1/s1
• InChIKey: PBFLCHWLCNYZLD-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-5-(carbamoylamino)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanamido]acetic acid
• IUPAC传统名: [(2R)-5-(carbamoylamino)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)pentanamido]acetic acid

登记号

• PubChem SID: 164271676
• PubChem CID: 16406322

理论计算性质

• Acid pKa: 3.8962913
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.9195813
• LogD (pH = 7.4): -2.5258143
• Log P: 0.689701
• 摩尔折射率: 138.3425 cm^3
• 极化性: 54.037136 Å^3
• 极化表面积: 190.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds