N-{[(3R,5S)-7-Chloro-5-(2,3-Dimethoxyphenyl)-1-(2,2-Dimethylpropyl)-2-Oxo-1,2,3,5-Tetrahydro-4,1-Benzoxazepin-3-Yl]Acetyl}-L-Aspartic Acid

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Properties Simple | Detailed

Formula C28H33ClN2O9
IUPAC Name (2s)-2-[[2-[(3r,5s)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]acetyl]amino]butanedioic acid
Molecular Mass 577.023 g·mol−1
Heat of Formation -1540.8 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 665.04 Å 3
Surface Area 507.31 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 2.49 ± eV
Point Group Symmetry C1
InChIKey RKWDCULOIHHIST-SNYIIPAISA-N
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Elements H C N O Cl