(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
기본 정보
- CAS
111857-96-6- 표준 SMILES
CC(C)[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)c1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O- InChIKey
AOVMHKJQNYSYAL-ADEFNUOKSA-N- 분자식
- C62H73N11O9S2
- 평균 분자량
- 1,180.4 g/mol
- 단동위원소 질량
- 1,179.5034153
이름 및 식별자
- 우선 이름
- (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
- IUPAC
- (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
- 영어명
- H-D-2-NAL-CYS-TYR-D-TRP-LYS-VAL-CYS-2-NAL-NH2
- 분자식
- C63H73N11O9S2
- 분자량
- 1192.45
이름 및 동의어
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-2-naphthalen-2-ylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamideH-D-Gly(naphth-2-yl)-Cys-Tyr-D-Trp-Lys-Val-Cys-2Nal-NH2ACYWKVCABIM23042(D-2-Nal5,Cys6.11,Tyr7,D-Trp8,Val10,2-Nal12)-Somatostatin-14 (5-12) amide(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamideBIM 23042BIM 23042 TFA(D-2-Nal5,Cys6BIM-23042, DC-13-217DNal-CY-w-KVC-Nal-NH?
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 337 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 29
- 무거운 원자 수
- 84
- 형식 전하
- 0
- 복잡도
- 2,190
물리화학적 성질
- 끓는 점
- 1554.2 · 1554.2±65.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 저장 조건
- -15 °C · -15°C
- 용해도
- 1 mg/ml · Soluble to 1 mg/ml in 0.1% acetic acid
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.9 · 9.90±0.15(Predicted)
- 색상
- 하얀색
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