(S)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-2-methyl-piperazine-1-carboxylic acid ethyl ester (HCID 66857005)

기본 정보

표준 SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C[C@@H]1C
InChIKey: ASSNEGLNYGDZRV-LNBJVWSJSA-N
분자식: C34H45N7O9
평균 분자량: 695.8 g/mol

이름 및 식별자

우선 이름: (S)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-2-methyl-piperazine-1-carboxylic acid ethyl ester
IUPAC: (4S)-4-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[(3S)-4-ethoxycarbonyl-3-methylpiperazin-1-yl]-5-oxopentanoic acid

이름 및 동의어

CHEMBL2172153SCHEMBL957219ASSNEGLNYGDZRV-LNBJVWSJSA-NBDBM50397161(S)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-2-methyl-piperazine-1-carboxylic acid ethyl ester

데이터베이스 식별자

PubChem CID: 66857005
ChEMBL: CHEMBL2172153

물성

구조 계산 물성

XLogP: 2
극성 표면적: 193 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 10
회전 가능 결합 수: 14
무거운 원자 수: 50
형식 전하: 0
복잡도: 1,240

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