tert-butyl N-[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamate

• ChemBase编号: 162547
• 分子式: C30H54N6O8S3
• 平均质量: 722.98016
• 单一同位素质量: 722.31652572
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)NCCSS(=O)(=O)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)NCCSS(=O)(=O)C)NC(=O)OC(C)(C)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C30H54N6O8S3/c1-30(2,3)44-29(41)35-21(27(39)33-18-19-46-47(4,42)43)12-9-11-17-32-24(37)14-6-5-10-16-31-25(38)15-8-7-13-23-26-22(20-45-23)34-28(40)36-26/h21-23,26H,5-20H2,1-4H3,(H,31,38)(H,32,37)(H,33,39)(H,35,41)(H2,34,36,40)/t21-,22-,23-,26-/m0/s1
• InChIKey: SRRMVZILVHTMLK-HZLPDVBGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamate
• 别名: Bio-Lys(bioinamidocaproyl)ethyl-MTS, Biotin-cap-α-boclys-ethane-MTS; N2-t-Boc-N6-(biotinamido-6-N-caproylamido)lysinylamidoethane Methanethiosulfonate

登记号

• PubChem SID: 162256682
• PubChem CID: 71314152

理论计算性质

• Acid pKa: 13.022058
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 0.38166443
• LogD (pH = 7.4): 0.3816667
• Log P: 0.38166767
• 摩尔折射率: 183.3664 cm^3
• 极化性: 72.93663 Å^3
• 极化表面积: 200.9 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; Methanol,
• 外观: Light Yellow Powder