N-{(2S,13S)-2-[4-Hydroxy-3-(2-Methyl-2-Propanyl)Benzyl]-3,7,14-Trioxo-1,4,8-Triazacyclotetradecan-13-Yl}-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C31H43N5O5
IUPAC Name (2s)-2-amino-n-[(2s,13s)-2-[(3-tert-butyl-4-hydroxy-phenyl)methyl]-3,7,14-trioxo-1,4,8-triazacyclotetradec-13-yl]-3-phenyl-propanamide
Molecular Mass 565.704 g·mol−1
Heat of Formation -948.9 ± 16.7 kJ·mol−1
Dipole Moment 6.32 ± 1.08 D
Volume 723.8 Å 3
Surface Area 535.62 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-n-[(2s,13s)-2-(3-tert-butyl-4-hydroxy-benzyl)-3,7,14-triketo-1,4,8-triazacyclotetradec-13-yl]-3-phenyl-propionamide
  • (2s)-2-amino-n-[(2s,13s)-2-[(3-tert-butyl-4-hydroxy-phenyl)methyl]-3,7,14-trioxo-1,4,8-triazacyclotetradec-13-yl]-3-phenyl-propanamide
  • (2s)-2-amino-n-[(2s,13s)-2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3,7,14-trioxo-1,4,8-triazacyclotetradec-13-yl]-3-phenylpropanamide
InChIKey RRXAKVUZGASTMY-SDHOMARFSA-N
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