Methyl N-[(2S)-2-{(3R)-5-[(1S)-1-(L-Alanylamino)Ethyl]-3-Benzyl-2,3,6,7-Tetrahydro-1H-Azepin-1-Yl}Propanoyl]-L-Valyl-L-Valinate

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Properties Simple | Detailed

Formula C32H51N5O5
IUPAC Name methyl (2s)-2-[[(2s)-2-[[(2s)-2-[(3r)-5-[(1s)-1-[[(2s)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate
Molecular Mass 585.778 g·mol−1
Heat of Formation -989.5 ± 16.7 kJ·mol−1
Dipole Moment 5.52 ± 1.08 D
Volume 762.92 Å 3
Surface Area 596.04 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-[[(2s)-2-[(3r)-5-[(1s)-1-(alanylamino)ethyl]-3-(benzyl)-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butyric acid methyl ester
  • (2s)-2-[[(2s)-2-[[(2s)-2-[(3r)-5-[(1s)-1-[[(2s)-2-amino-1-oxopropyl]amino]ethyl]-3-(phenylmethyl)-2,3,6,7-tetrahydroazepin-1-yl]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methylbutanoic acid methyl ester
  • 2-[3-benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1h-azepin-1-yl]-1-oxopropyl-valinyl-valine-methylester
  • methyl (2s)-2-[[(2s)-2-[[(2s)-2-[(3r)-5-[(1s)-1-[[(2s)-2-aminopropanoyl]amino]ethyl]-3-(phenylmethyl)-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate
InChIKey AAROLUGLGDXGEZ-CFILSVQKSA-N
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