2-Methyl-2-Propanyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(Butylamino)-3-Methyl-1-Oxo-2-Butanyl]Amino}-1-Hydroxy-3-Methyl-4-Oxobutyl]-6-Methyl-5,8-Dioxo-1,11-Dithia-4,7-Diazacyclopentadec-13-En-9-Yl}Carbamate

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Properties Simple | Detailed

Formula C31H55N5O7S2
IUPAC Name tert-butyl n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(1s)-1-(butylcarbamoyl)-2-methyl-propyl]amino]-1-hydroxy-3-methyl-4-oxo-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
Molecular Mass 673.928 g·mol−1
Heat of Formation -1661.9 ± 16.7 kJ·mol−1
Dipole Moment 7.37 ± 1.08 D
Volume 828.85 Å 3
Surface Area 609.02 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • axq
  • n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(1s)-1-(butylamino-oxomethyl)-2-methylpropyl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamic acid tert-butyl ester
  • n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(1s)-1-(butylcarbamoyl)-2-methyl-propyl]amino]-1-hydroxy-4-keto-3-methyl-butyl]-5,8-diketo-6-methyl-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamic acid tert-butyl ester
  • tert-butyl n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(1s)-1-(butylcarbamoyl)-2-methyl-propyl]amino]-1-hydroxy-3-methyl-4-oxo-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
  • tert-butyl n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(2s)-1-butylamino-3-methyl-1-oxo-butan-2-yl]amino]-1-hydroxy-3-methyl-4-oxo-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
  • tert-butyl n-[(3r,6s,9r,13e)-3-[(1s,3r)-4-[[(2s)-1-butylamino-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
  • {(e)-(3r,6s,9r)-3-[(1s,3r)-3-((s)-1 -butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-en-9-yl}-carbamic acid tert-butyl ester
InChIKey YFVXRNZNJJXEKV-DYASFXQMSA-N
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