[S(E)]-3-[[4-Amino-5-(4-Hydroxyphenyl)-1-Oxo-2-Pentenyl]Amino]-N-Formyl-L-Alanyl-L-Prolyl-N6-(Aminoiminomethyl)-2-Oxo-L-3,6-Diaminohexanoyl-D-Phenylalaninecyclic(4®1)-Peptide

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Properties Simple | Detailed

Formula C36H45N9O8
IUPAC Name n-[(3s,7e,9s,12r,16s,19s)-12-benzyl-16-(3-guanidinopropyl)-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
Molecular Mass 731.798 g·mol−1
Heat of Formation -1151.0 ± 16.7 kJ·mol−1
Dipole Moment 8.38 ± 1.08 D
Volume 889.91 Å 3
Surface Area 632.57 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(3s,7e,9s,12r,16s,19s)-12-(benzyl)-16-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-2,6,11,14,15,18-hexaketo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
  • n-[(3s,7e,9s,12r,16s,19s)-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
InChIKey CDWXSPKJKIUEQF-BIXWYCRZSA-N
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