5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{6-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-6-oxohexyl}pentanamide

• ChemBase编号: 106472
• 分子式: C43H58ClN7O8S
• 平均质量: 868.48072
• 单一同位素质量: 867.37561053
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C43H58ClN7O8S/c1-27(35(53)25-44)46-40(56)31(23-28-11-4-2-5-12-28)47-41(57)32(24-29-17-19-30(52)20-18-29)48-42(58)34-13-10-22-51(34)38(55)16-6-3-9-21-45-37(54)15-8-7-14-36-39-33(26-60-36)49-43(59)50-39/h2,4-5,11-12,17-20,27,31-34,36,39,52H,3,6-10,13-16,21-26H2,1H3,(H,45,54)(H,46,56)(H,47,57)(H,48,58)(H2,49,50,59)/t27-,31-,32-,33-,34-,36-,39-/m0/s1
• InChIKey: XNEOYYVXFGNNMN-SXQLYXOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{6-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-6-oxohexyl}pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-{6-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-6-oxohexyl}pentanamide
• 别名: Biotin-6-Amino Caproic-P-Y-F-A-CMK; Biotin-6-Amino Caproic-PYFA-CMK; Biotin-6-Amino Caproic-Pro-Tyr-Phe-Ala-Chloromethylketone

登记号

• PubChem SID: 162105473
• PubChem CID: 25108655

理论计算性质

• Acid pKa: 9.500312
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): 2.6315527
• LogD (pH = 7.4): 2.6281872
• Log P: 2.631598
• 摩尔折射率: 227.9127 cm^3
• 极化性: 88.8896 Å^3
• 极化表面积: 215.14 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false