(3S)-3-({[(5S,10As)-2-{(2S)-4-Carboxy-2-[(Phenylacetyl)Amino]Butyl}-1,3-Dioxo-2,3,5,7,8,9,10,10A-Octahydro-1H-[1,2,4]Triazolo[1,2-A]Cinnolin-5-Yl]Carbonyl}Amino)-4-Oxopentanoic Acid

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Formula C29H35N5O9
IUPAC Name (3s)-3-[[(5s,10as)-2-[(2s)-4-carboxy-2-[(2-phenylacetyl)amino]butyl]-1,3-dioxo-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-5-carbonyl]amino]-4-oxo-pentanoic acid
Molecular Mass 597.616 g·mol−1
Heat of Formation -1522.9 ± 16.7 kJ·mol−1
Dipole Moment 6.84 ± 1.08 D
Volume 698.37 Å 3
Surface Area 506.49 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
InChIKey BGEXQSKGWCDSIQ-MLCQCVOFSA-N
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