N-{2-[(1-Cyclohexyl-3,4-Dihydroxy-6-Methyl-2-Heptanyl)Amino]-1-(Ethylsulfanyl)-2-Oxoethyl}-Nalpha-(4-Morpholinylsulfonyl)Phenylalaninamide

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Properties Simple | Detailed

Formula C31H52N4O7S2
IUPAC Name n-[2-[[1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-ethylsulfanyl-2-oxo-ethyl]-2-(morpholinosulfonylamino)-3-phenyl-propanamide
Molecular Mass 656.897 g·mol−1
Heat of Formation -1441.7 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 816.41 Å 3
Surface Area 573.28 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-n-[(1s)-2-[[(1s,2r,3s)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(ethylthio)-2-keto-ethyl]-2-(morpholinosulfonylamino)-3-phenyl-propionamide
  • (2s)-n-[(1s)-2-[[(1s,2r,3s)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-ethylsulfanyl-2-oxo-ethyl]-2-(morpholinosulfonylamino)-3-phenyl-propanamide
  • (2s)-n-[(1s)-2-[[(1s,2r,3s)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]amino]-1-(ethylthio)-2-oxoethyl]-2-(morpholinosulfonylamino)-3-phenylpropanamide
  • (2s)-n-[(1s)-2-[[(2s,3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-1-ethylsulfanyl-2-oxo-ethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenyl-propanamide
  • (2s)-n-[(1s)-2-[[(2s,3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
InChIKey KJPRBAWNGKPDKH-WKEJTYEPSA-N
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