(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamide

HCID 460222CAS 161510-50-5

기본 정보

표준 SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1
InChIKey: NVAOIJNKJIRTEW-WJGFFDONSA-N
분자식: C44H55N5O6
평균 분자량: 749.9 g/mol
단동위원소 질량: 749.41523448

이름 및 식별자

우선 이름: (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamide
IUPAC: benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

이름 및 동의어

161510-50-5(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamideCHEMBL1790798DTXSID70167179BDBM50407706(2R,3S,4S)-N-[2-(Benzylamino)-4-[[N-[(benzyloxy)carbonyl]-L-valyl]amino]-3-hydroxy-5- phenylpentanoyl]-L-isoleucine benzylamideBenzyl [(2S)-1-{[(2S,3R,4R)-4-(benzylamino)-5-{[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-3-(benzylamino)-4-[[(1S,2S)-1-(benzylcarbamoyl)-2-methyl-butyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

데이터베이스 식별자

CAS: 161510-50-5
PubChem CID: 460222
DTXSID: DTXSID70167179
ChEMBL: CHEMBL1790798
Nikkaji: J608.757D

물성

구조 계산 물성

XLogP: 6.6
극성 표면적: 158 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 7
회전 가능 결합 수: 21
무거운 원자 수: 55
형식 전하: 0
복잡도: 1,150

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