(6S,7S)-7-({N-[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]-D-Allothreonyl}Amino)-7-Methoxy-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C22H29N9O9S2
IUPAC Name (6r,7r)-7-[[(2s,3r)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-3-hydroxy-butanoyl]amino]-7-methoxy-3-[(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 627.651 g·mol−1
Heat of Formation -1066.3 ± 16.7 kJ·mol−1
Dipole Moment 12.23 ± 1.08 D
Volume 680.32 Å 3
Surface Area 542.33 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 2.07 ± eV
Point Group Symmetry C1
InChIKey SMSRCGPDNDCXFR-YJHXCBCNSA-N
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