3-({[(3R)-5-Cyclohexyl-1-(3,3-Dimethyl-2-Oxobutyl)-2-Oxo-2,3,4,5-Tetrahydro-1H-1,5-Benzodiazepin-3-Yl]Carbamoyl}Amino)Benzoic Acid

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Properties Simple | Detailed

Formula C29H36N4O5
IUPAC Name 3-[[(3r)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
Molecular Mass 520.620 g·mol−1
Heat of Formation -772.9 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 632.65 Å 3
Surface Area 490.2 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(3r)-1-cyclohexyl-4-keto-5-(2-keto-3,3-dimethyl-butyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
  • 3-[[(3r)-1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
  • 3-[[[[(3r)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-oxomethyl]amino]benzoic acid
InChIKey VIJCCFFEBCOOIE-JOCHJYFZSA-N
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