micropeptin HH978
기본 정보
- CAS
1440802-18-5- 표준 SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC1=O- InChIKey
IRVJVPYNSVRRCE-VQLNKVTQSA-N- 분자식
- C49H70N8O13
- 평균 분자량
- 979.1 g/mol
- 단동위원소 질량
- 978.50623432
개요
Micropeptin HH978 is a cyclodepsipeptide.
이름 및 식별자
- 우선 이름
- micropeptin HH978
- IUPAC
- (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
이름 및 동의어
Micropeptin HH978DTXSID4013354661440802-18-5(2S)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)butanediamide(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamideRefChem:158715DTXCID601765223(S)-N1-((1S,2S,5R,8S,11R,12R,15R,18R,21S)-5-benzyl-21-hydroxy-2,15-diisobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)succinamideCHEMBL2385897CHEBI:224111N~1~-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-N~2~-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-aspartamide
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 316 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 70
- 형식 전하
- 0
- 복잡도
- 1,850
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