3-{2-[(1-{3-[(1-{[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}-3-{[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}propan-2-yl)carbamoyl]phenyl}-1,4,7,10-tetraoxadodecan-12-yl)carbamoyl]-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido}propanoic acid

• ChemBase编号: 162086
• 分子式: C57H85N7O22S3
• 平均质量: 1316.5135
• 单一同位素质量: 1315.4909804
• SMILES: C12CSC(C1NC(=O)N2)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCOCCOCCOCCOc1cc(ccc1)C(=O)NC(CO[C@H]1C2[C@@H]([C@@H]3OC1CO3)OC(O2)(C)C)CO[C@@H]1C2[C@H]([C@H]3OC1CO3)OC(O2)(C)C)C(=O)NCCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)NCCC(=O)O)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1C2CO[C@@H](O2)[C@@H]2C1OC(O2)(C)C)CO[C@H]1C2CO[C@H](O2)[C@H]2C1OC(O2)(C)C)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C57H85N7O22S3/c1-56(2)83-46-44(36-29-79-53(81-36)48(46)85-56)77-27-33(28-78-45-37-30-80-54(82-37)49-47(45)84-57(3,4)86-49)61-50(69)32-8-7-9-34(26-32)76-23-22-75-21-20-74-19-18-73-17-15-60-52(71)43(51(70)59-14-12-41(67)68)63-40(66)13-24-88-89-25-16-58-39(65)11-6-5-10-38-42-35(31-87-38)62-55(72)64-42/h7-9,26,33,35-38,42-49,53-54H,5-6,10-25,27-31H2,1-4H3,(H,58,65)(H,59,70)(H,60,71)(H,61,69)(H,63,66)(H,67,68)(H2,62,64,72)/t33?,35?,36?,37?,38?,42?,43?,44-,45+,46?,47?,48+,49-,53-,54+
• InChIKey: DWGYVKCYBCZBHS-BRNYFKDWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-{3-[(1-{[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)carbamoyl]phenyl}-1,4,7,10-tetraoxadodecan-12-yl)carbamoyl]-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido}propanoic acid
• IUPAC传统名: 3-{2-[(1-{3-[(1-{[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)carbamoyl]phenyl}-1,4,7,10-tetraoxadodecan-12-yl)carbamoyl]-2-(3-{[2-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido}propanoic acid
• 别名: 2-[(2-Biotinylamidoethyl)dithiopropionylamino]-N-11-[4-benzoyl-1,3-bis-(1,6-anhydro-2,3-isopropylidine-β-D-manopyrano-4-yloxy)-2-propylamino-3,6,9,12-tetraoxododecanyl]-N'-[2-hydroxylcarbonylethylamino]malonic Acid Diamide

登记号

• PubChem SID: 162256221
• PubChem CID: 71313989

理论计算性质

• Acid pKa: 3.9356525
• 质子受体: 22
• 质子供体: 8
• LogD (pH = 5.5): -2.3407586
• LogD (pH = 7.4): -3.9642372
• Log P: -0.76938075
• 摩尔折射率: 317.9252 cm^3
• 极化性: 126.61262 Å^3
• 极化表面积: 353.15 Å^2
• 可自由旋转的化学键: 39
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Ethyl Acetate
• 外观: Tan Solid