1-(ethyl(isopropyl)-carbamoyloxy)ethyl 4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoate
기본 정보
- 표준 SMILES
CCN(C(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1)C(C)C- InChIKey
VAMATPCODPZMHW-WNCLNVGJSA-N- 분자식
- C39H44Cl2F2N4O6
- 평균 분자량
- 773.7 g/mol
- 단동위원소 질량
- 772.2605968
이름 및 식별자
- 우선 이름
- 1-(ethyl(isopropyl)-carbamoyloxy)ethyl 4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoate
- IUPAC
- 1-[ethyl(propan-2-yl)carbamoyl]oxyethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
이름 및 동의어
CHEMBL3699943SCHEMBL15253997VAMATPCODPZMHW-WNCLNVGJSA-NBDBM152940US8993614, 11-(ethyl(isopropyl)-carbamoyloxy)ethyl 4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoate
데이터베이스 식별자
- PubChem CID
- 71738702
- ChEMBL
CHEMBL3699943
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,330
관련 반응
1건
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