(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-α-Aspartyl)Amino]-4-Oxo-1,2,4,5,6,7-Hexahydroazepino[3,2,1-Hi]Indol-2-Yl}Carbonyl)Amino]-5-(Benzylsulfanyl)-4-Oxopentanoic Acid

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Properties Simple | Detailed

Formula C31H34N4O9S
IUPAC Name (3s)-3-[({(2s,5s)-5-[(n-acetyl-l-α-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid
Molecular Mass 638.688 g·mol−1
Heat of Formation -1417.7 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 743.94 Å 3
Surface Area 599.53 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[({(2s)-5-[(n-acetyl-l-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid
  • 3cy
InChIKey PEECWFLPGAWBQR-ZJZGAYNASA-N
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