(2S)-2-[[4-[(2-azanyl-7-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[(2-azanyl-7-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2-amino-7-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[(2-amino-7-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2-amino-7-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[(2-amino-4-keto-7-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]glutaric acid Formula: C25H25N5O6 MolecularWeight: 491.4959

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)N)CN(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)N)CN(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C25H25N5O6/c1-3-10-30(13-16-12-18-20(11-14(16)2)28-25(26)29-23(18)34)17-6-4-15(5-7-17)22(33)27-19(24(35)36)8-9-21(31)32/h1,4-7,11-12,19H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1