기본 정보
- CAS
165315-04-8- 표준 SMILES
CC(C)[C@H](NC(=O)OCc1csc(N2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1- InChIKey
QACOFOKKLHXNBW-XGKFQTDJSA-N- 분자식
- C37H46N6O6S2
- 평균 분자량
- 734.9 g/mol
- 단동위원소 질량
- 734.29202556
이름 및 식별자
- 우선 이름
- 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,9R*,11R*))-
- IUPAC
- (2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
이름 및 동의어
165315-04-82-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,9R*,11R*))-2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-[2-(1-pyrrolidinyl)-4-thiazolyl]-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,9R*,11R*)]-SCHEMBL7181220DTXSID40167904N-[(2S,3S,5S)-3-Hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-N~2~-({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methoxy}carbonyl)-L-valinamidethiazol-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-pyrrolidin-1-ylthiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-5-phenyl-pentyl]carbamate
데이터베이스 식별자
- CAS
165315-04-8- PubChem CID
- 482935
- DTXSID
DTXSID40167904
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 211 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,070
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