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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)-

HCID 9851337
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Basic information

CAS
243135-72-0
Standard 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
Molecular formula
C22H23BrClN5O7
Average molar mass
584.8 g/mol
Monoisotopic mass
583.04694

Names & identifiers

Preferred name
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

Names & synonyms

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)-
Show more names
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)-

Database identifiers

CAS
243135-72-0
PubChem CID
9851337
ChEMBL
CHEMBL244013
UNII
GD2VR8TE0W

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
193 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
36
Formal charge
0
Complexity
837

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