N2-[(1-aminocyclopropyl)carbonyl]-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

HCID 71570873
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C1(N)CC1)C(C)C
InChIKey
MKGAXDNUAFVJGI-BZLYQNAUSA-N
분자식
C39H60N6O6S
평균 분자량
741 g/mol

이름 및 식별자

우선 이름
N2-[(1-aminocyclopropyl)carbonyl]-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
IUPAC
1-amino-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide

이름 및 동의어

CHEMBL3359828SCHEMBL14968614MKGAXDNUAFVJGI-BZLYQNAUSA-NN2-[(1-aminocyclopropyl)carbonyl]-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

데이터베이스 식별자

PubChem CID
71570873
ChEMBL
CHEMBL3359828

물성

구조 계산 물성

XLogP
3.8
극성 표면적
184 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
9
회전 가능 결합 수
19
무거운 원자 수
52

관련 반응

2건
반응 기록 만들기

화합물 노트

불러오는 중…