안지오펩틴
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
기본 정보
- CAS
113294-82-9- 표준 SMILES
CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O- InChIKey
RLNIYTXNFXRFKR-ONAWYWRUSA-N- 분자식
- C54H71N11O10S2
- 평균 분자량
- 1,098.3 g/mol
- 단동위원소 질량
- 1,097.48267947
이름 및 식별자
- 우선 이름
- (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
- IUPAC
- (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
- 현지명
- 안지오펩틴
- 영어명
- angiopeptin
- 분자식
- C54H71N11O10S2
- 분자량
- 1098.34
이름 및 동의어
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamideBim 23014 C3-(2-Naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-threoninamideDTXSID10150348(2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide3-(Naphthalen-2-yl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-norvalyl-L-cysteinyl-L-threoninamide
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 357 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 30
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 1,950
물리화학적 성질
- 끓는 점
- 1498.3 · 1498.3±65.0 °C(Predicted)
- 밀도
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.16 · 9.16±0.10(Predicted)
화학 및 산업
응용 분야
용도Linear Lanreotide is an impurity of Lanreotide (CAS 108736-35-2) which can be used in biological study of computational approach to structural alerts in relation to furans, phenols, nitroaromatics, and thiophenes.
공급사16 곳
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