(2R)-2-[[(4S)-4-[[4-[1-(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)but-3-yn-2-ylamino]-2-fluoranyl-phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2R)-2-[[(4S)-4-[[4-[1-(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)but-3-yn-2-ylamino]-2-fluoranyl-phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid Openeye Name: (2R)-2-[[(4S)-4-[[4-[1-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl]prop-2-ynylamino]-2-fluoro-benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid CAS Name: (2R)-2-[[(4S)-4-[[[4-[1-(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)but-3-yn-2-ylamino]-2-fluorophenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]pentanedioic acid IUPAC Name: (2R)-2-[[(4S)-4-[[4-[1-(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)but-3-yn-2-ylamino]-2-fluorobenzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid Traditional Name: (2R)-2-[[(4S)-4-[[2-fluoro-4-[1-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl]prop-2-ynylamino]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]glutaric acid Formula: C31H32FN5O9 MolecularWeight: 637.612283

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CC(C#C)NC3=CC(=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)F

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CC(C#C)NC3=CC(=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)F

InChI

InChI=1S/C31H32FN5O9/c1-4-18(12-17-13-21-25(11-15(17)2)33-16(3)34-29(21)42)35-19-5-6-20(22(32)14-19)28(41)37-24(31(45)46)7-9-26(38)36-23(30(43)44)8-10-27(39)40/h1,5-6,11,13-14,18,23-24,35H,7-10,12H2,2-3H3,(H,36,38)(H,37,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t18?,23-,24+/m1/s1