(4R,7S,13S)-7-Benzyl-3,3,14,14-Tetramethyl-6,9,12-Trioxo-13-(L-Tyrosylamino)-1,2-Dithia-5,8,11-Triazacyclotetradecane-4-Carboxylic Acid

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Formula C30H39N5O7S2
IUPAC Name (4r,7s,13s)-13-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Molecular Mass 645.790 g·mol−1
Heat of Formation -1203.6 ± 16.7 kJ·mol−1
Dipole Moment 3.65 ± 1.08 D
Volume 759.86 Å 3
Surface Area 551.71 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,7s,13s)-13-[[(2s)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
  • (4r,7s,13s)-13-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-(benzyl)-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
InChIKey MCMMCRYPQBNCPH-HIGZBPRKSA-N
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