(2S)-2-[[4-[[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]phenyl]carbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Systemtic Name: (2S)-2-[[4-[[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]phenyl]carbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid Openeye Name: (2S)-2-[[4-[[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]benzoyl]amino]-5-(tert-butoxycarbonylamino)pentanoic acid CAS Name: (2S)-2-[[[4-[[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]phenyl]-oxomethyl]amino]-5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentanoic acid IUPAC Name: (2S)-2-[[4-[[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid Traditional Name: (2S)-2-[[4-[[[2-amino-4-keto-5-(trifluoromethyl)-1H-quinazolin-6-yl]amino]methyl]benzoyl]amino]-5-(tert-butoxycarbonylamino)valeric acid Formula: C27H31F3N6O6 MolecularWeight: 592.56685

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCC(C(=O)O)NC(=O)C1=CC=C(C=C1)CNC2=C(C3=C(C=C2)NC(=NC3=O)N)C(F)(F)F

Isomeric SMILES

CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CNC2=C(C3=C(C=C2)NC(=NC3=O)N)C(F)(F)F

InChI

InChI=1S/C27H31F3N6O6/c1-26(2,3)42-25(41)32-12-4-5-18(23(39)40)34-21(37)15-8-6-14(7-9-15)13-33-17-11-10-16-19(20(17)27(28,29)30)22(38)36-24(31)35-16/h6-11,18,33H,4-5,12-13H2,1-3H3,(H,32,41)(H,34,37)(H,39,40)(H3,31,35,36,38)/t18-/m0/s1