(2S)-[(N-{(3S)-3-[(N-{(2S)-2-Cyclohexyl-2-[(Isobutoxycarbonyl)Amino]Acetyl}-3-Cyclopropyl-L-Alanyl)Amino]-4-Cyclopropyl-2-Oxobutanoyl}Glycyl)Amino](Phenyl)Acetic Acid

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Properties Simple | Detailed

Formula C36H51N5O9
IUPAC Name (2s)-2-[[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-oxo-butanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
Molecular Mass 697.818 g·mol−1
Heat of Formation -1591.0 ± 16.7 kJ·mol−1
Dipole Moment 4.91 ± 1.08 D
Volume 870.41 Å 3
Surface Area 658.36 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 2.95 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-oxo-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid
  • (2s)-2-[[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
  • (2s)-2-[[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-keto-butanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • (2s)-2-[[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-oxo-butanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • (2s)-2-[[2-[[(3s)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(isobutoxy-oxomethyl)amino]-1-oxoethyl]amino]-3-cyclopropyl-1-oxopropyl]amino]-4-cyclopropyl-1,2-dioxobutyl]amino]-1-oxoethyl]amino]-2-phenylacetic acid
  • [(n-{3-[(n-{cyclohexyl[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropylalanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)acetic acid
InChIKey VZZMJPCOMQVXJP-ZHTHUIBPSA-N
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