(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide

• ChemBase编号: 130516
• 分子式: C70H92ClN17O14
• 平均质量: 1431.03798
• 单一同位素质量: 1429.66981839
• SMILES: Clc1ccc(cc1)C[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCNC(=N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
• InChI: InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
• InChIKey: SBNPWPIBESPSIF-MHWMIDJBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide
• IUPAC传统名: cetrorelix
• 别名: Cetrorelix

登记号

• CAS号: 120287-85-6
• PubChem SID: 162224795
• PubChem CID: 25074887; 16130924
• CHEBI ID: 59224
• ATC码: H01CC02
• CHEMBL: 1200490
• Chemspider ID: 10482082
• DrugBank ID: DB00050
• KEGG ID: D07665
• 美国药典/FDA物质标识码: OON1HFZ4BA
• 维基百科标题: Cetrorelix

理论计算性质

• 质子供体: 17
• LogD (pH = 5.5): -3.719707
• LogD (pH = 7.4): -3.3502734
• Log P: -1.7055382
• 摩尔折射率: 384.1588 cm^3
• 极化性: 146.09546 Å^3
• 极化表面积: 495.67 Å^2
• 可自由旋转的化学键: 38
• 里宾斯基五规则: false
• Acid pKa: 9.491455
• 质子受体: 18

分子性质

药理学性质

• 给药途径: Subcutaneous injection
• 生物利用度: 85%
• 排泄: feces (5% to 10% as unchanged drug and metabolites); urine (2% to 4% as unchanged drug)
• 半衰期: 62.8 hours / 3mg single dose; 5 hours / 0.25 mg single dose; 20.6 hours / 0.25mg multiple doses
• 蛋白结合率: 86%
• 法定药品分级: Rx-only (US)
• 妊娠期药物分类: X (US)