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

Systemtic Name: (2S)-2-[[4-[(4-oxidanylidene-2-pyrimidin-2-ylsulfanyl-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(4-oxo-2-pyrimidin-2-ylsulfanyl-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[oxo-[4-[[4-oxo-2-(2-pyrimidinylthio)-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]phenyl]methyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(4-oxo-2-pyrimidin-2-ylsulfanyl-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[[4-keto-2-(2-pyrimidylthio)-1H-quinazolin-6-yl]methyl-propargyl-amino]benzoyl]amino]glutaric acid Formula: C28H24N6O6S MolecularWeight: 572.59176

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)SC3=NC=CC=N3)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)SC3=NC=CC=N3)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C28H24N6O6S/c1-2-14-34(19-7-5-18(6-8-19)24(37)31-22(26(39)40)10-11-23(35)36)16-17-4-9-21-20(15-17)25(38)33-28(32-21)41-27-29-12-3-13-30-27/h1,3-9,12-13,15,22H,10-11,14,16H2,(H,31,37)(H,35,36)(H,39,40)(H,32,33,38)/t22-/m0/s1