Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-amino-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester
기본 정보
- CAS
173240-66-9- 표준 SMILES
CC(C)C[C@@]1(C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)NC=C([C@@H](Cc2ccccc2)C(N)=O)C1=O- InChIKey
MWGYNCKUZMAZOR-KHQFFOCDSA-N- 분자식
- C43H50N4O7
- 평균 분자량
- 734.9 g/mol
- 단동위원소 질량
- 734.36794995
이름 및 식별자
- 우선 이름
- Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-amino-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester
- IUPAC
- [(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(2S)-4-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
- 영어명
- [(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2S)-4-[(1R)-1-carba moyl-2-phenyl-ethyl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-3-oxo-1H -pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate
- 분자식
- C43H50N4O7
- 분자량
- 734.88
이름 및 동의어
173240-66-9Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-amino-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl esterCarbamic acid, [(1S,2S)-3-[(2S,5'S)-4-[(1R)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)[2,3'-bi-1H-pyrrol]-5'-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(2S)-4-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamateDTXSID60169566(3S)-Oxolan-3-yl {(2S,3S)-4-[(2S,5'S)-4-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-5'-benzyl-2-(2-methylpropyl)-3,4'-dioxo-2,3,4',5'-tetrahydro-1H,1'H-[2,3'-bipyrrol]-5'-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 169 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,400
물리화학적 성질
- 끓는 점
- 945.918 · 945.918±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.292 · 1.292±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 11.604 · 11.604±0.46(predicted)
관련 반응
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