기본 정보
- CAS
243135-72-0- 표준 SMILES
O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O- InChIKey
XROUNTCRSNMMAO-KRWDZBQOSA-N- 분자식
- C22H23BrClN5O7
- 평균 분자량
- 584.8 g/mol
- 단동위원소 질량
- 583.04694
이름 및 식별자
- 우선 이름
- N-(3-Hydroxy-5-((1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino)benzoyl)glycyl-3-(3-bromo-5-chloro-2-hydroxyphenyl)-beta-alanine, (3S)-
- IUPAC
- (3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
이름 및 동의어
GD2VR8TE0WUNII-GD2VR8TE0WCHEMBL244013243135-72-0N-(3-Hydroxy-5-((1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino)benzoyl)glycyl-3-(3-bromo-5-chloro-2-hydroxyphenyl)-beta-alanine, (3S)-beta-Alanine, N-(3-hydroxy-5-((1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino)benzoyl)glycyl-3-(3-bromo-5-chloro-2-hydroxyphenyl)-, (3S)-SCHEMBL19090834BDBM432092BDBM50209457US10577330, Comparison Compound C1(3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-hydroxy-5-(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamido)acetamido)propanoic acid.BETA.-ALANINE, N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-, (3S)-
이름 더 보기
N-(3-HYDROXY-5-((1,4,5,6-TETRAHYDRO-5-HYDROXY-2-PYRIMIDINYL)AMINO)BENZOYL)GLYCYL-3-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)-.BETA.-ALANINE, (3S)-
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 193 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 837
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