Benzyl [(2S)-3-(4-Heptanylsulfonyl)-1-({(2S,3R)-3-Hydroxy-4-[(3-Methoxybenzyl)Amino]-1-Phenyl-2-Butanyl}Amino)-1-Oxo-2-Propanyl]Carbamate

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Properties Simple | Detailed

Formula C36H49N3O7S
IUPAC Name benzyl n-[(1s)-2-[[(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propyl]amino]-2-oxo-1-(1-propylbutylsulfonylmethyl)ethyl]carbamate
Molecular Mass 667.855 g·mol−1
Heat of Formation -1173.5 ± 16.7 kJ·mol−1
Dipole Moment 7.49 ± 1.08 D
Volume 827.68 Å 3
Surface Area 599.3 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • lij
  • n-[(1s)-2-[[(1s,2r)-1-(benzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl]amino]-2-keto-1-(1-propylbutylsulfonylmethyl)ethyl]carbamic acid benzyl ester
  • n-[(1s)-2-[[(1s,2r)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]-1-(phenylmethyl)propyl]amino]-2-oxo-1-(1-propylbutylsulfonylmethyl)ethyl]carbamic acid phenylmethyl ester
  • phenylmethyl n-[(1s)-2-[[(1s,2r)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]-1-(phenylmethyl)propyl]amino]-2-oxo-1-(1-propylbutylsulfonylmethyl)ethyl]carbamate
  • phenylmethyl n-[(2s)-3-heptan-4-ylsulfonyl-1-[[(2s,3r)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate
  • phenylmethyl n-[(2s)-3-heptan-4-ylsulfonyl-1-[[(2s,3r)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
InChIKey FJYALDRNDKNYKU-LBFZIJHGSA-N
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