CAS 198903-91-2 1-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane (HCID 467951)

기본 정보

CAS: 198903-91-2
표준 SMILES: CCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: ZSNULXPDQVLDNK-UOPKXQBNSA-N
분자식: C36H50N6O7S
평균 분자량: 710.9 g/mol
단동위원소 질량: 710.34616894

이름 및 식별자

우선 이름: 1-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane
IUPAC: methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

이름 및 동의어

198903-91-2CHEMBL3269411-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexaneSCHEMBL6837DTXSID50173652ZSNULXPDQVLDNK-UOPKXQBNSA-NBDBM50066459((S)-1-{(1S,2S)-1-Benzyl-3-[N''-((S)-2-ethoxycarbonylamino-3-methyl-butyryl)-N-(4-thiazol-5-yl-benzyl)-hydrazino]-2-hydroxy-propylcarbamoyl}-2,2-dimethyl-propyl)-carbamic acid methyl ester1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hvdroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexaneEthyl [(5S,8S,9S,14S)-8-benzyl-5-tert-butyl-9-hydroxy-15-methyl-3,6,13-trioxo-11-{[4-(1,3-thiazol-5-yl)phenyl]methyl}-2-oxa-4,7,11,12-tetraazahexadecan-14-yl]carbamatemethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[[(2S)-2-(ethoxycarbonylamino)-3-methyl-butanoyl]amino]-[(4-thiazol-5-ylphenyl)methyl]amino]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 5.7
극성 표면적: 199 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 10
회전 가능 결합 수: 19
무거운 원자 수: 50
형식 전하: 0
복잡도: 1,080

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