기본 정보
- CAS
220440-72-2- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(C)C(=O)N[C@@H](C)c1ccccc1)C(C)C- InChIKey
BJNLEYZJCBQQNV-OKIAJNCWSA-N- 분자식
- C44H62N8O12
- 평균 분자량
- 895 g/mol
- 단동위원소 질량
- 894.44871944
이름 및 식별자
- 우선 이름
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
- IUPAC
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
이름 및 동의어
Azapeptide-based compound 42220440-72-2BDBM3901CHEMBL3301637DTXSID20349307(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-methyl-2-{[(1S)-1-phenylethyl]carbamoyl}hydrazine-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}amino)-3-methyl-1-oxopentan-2-yl]amino}-5-oxopentanoic acid(4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[methyl({[(1S)-1-phenylethyl]carbamoyl})amino]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acidL-Proline, N-acetyl-L-alpha-aspartyl-D-alpha-glutamyl-L-isoleucyl-L-valyl-4-(phenylmethoxy)-, 5-[2-methyl-2-[[[(1S)-1-phenylethyl]amino]carbonyl]hydrazide], (4R)- (9CI)
데이터베이스 식별자
- CAS
220440-72-2- PubChem CID
- 644152
- DTXSID
DTXSID20349307- ChEMBL
CHEMBL3301637
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 282 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 64
- 형식 전하
- 0
- 복잡도
- 1,630
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