(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-(2-bromanylethanoyl)amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-(2-bromanylethanoyl)amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-(2-bromo-1-oxoethyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[(2-amino-4-keto-1H-quinazolin-6-yl)methyl-(2-bromoacetyl)amino]benzoyl]amino]glutaric acid Formula: C23H22BrN5O7 MolecularWeight: 560.35408

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)CBr

Isomeric SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)CBr

InChI

InChI=1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H,26,33)(H,31,32)(H,35,36)(H3,25,27,28,34)/t17-/m0/s1