Grassystatin C
기본 정보
- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC- InChIKey
CRTPOZWNLFMWPB-YQGVOMCUSA-N- 분자식
- C50H82N8O12
- 평균 분자량
- 987.2 g/mol
- 단동위원소 질량
- 986.60522008
개요
Grabetaystatin C is a peptide.
이름 및 식별자
- 우선 이름
- Grassystatin C
- IUPAC
- methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
이름 및 동의어
Grassystatin Cmethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate(2S)-2-((2S)-2-(((2R,3S)-1,2-dihydroxy-3-methylpentylidene)amino)-N,4-dimethylpentanamido)-N-((2S,3S)-2-hydroxy-1-(((1S,2S)-1-(((((2R)-1-((2S)-2-(methoxycarbonyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)(methyl)carbamoyl)methyl)-C-hydroxycarbonimidoyl)-2-methylbutyl)-C-hydroxycarbonimidoyl)-5-methylhexan-3-yl)pentanediimidate(2S)-2-[(2S)-2-{[(2R,3S)-1,2-dihydroxy-3-methylpentylidene]amino}-N,4-dimethylpentanamido]-N-[(2S,3S)-2-hydroxy-1-{[(1S,2S)-1-[({[(2R)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}-5-methylhexan-3-yl]pentanediimidatemethyl (2S)-1-((2R)-2-((2-(((2S,3S)-2-(((3S,4S)-4-(((2S)-5-amino-2-(((2S)-2-(((2R,3S)-2-hydroxy-3-methylpentanoyl)amino)-4-methylpentanoyl)-methylamino)-5-oxopentanoyl)amino)-3-hydroxy-6-methylheptanoyl)amino)-3-methylpentanoyl)amino)acetyl)-methylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxylate
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 287 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 30
- 무거운 원자 수
- 70
- 형식 전하
- 0
- 복잡도
- 1,760
관련 반응
1건
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