XV638

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R’)H, R = organyl group and R’= aryl group.

N-arylamides

Organic compounds

Organonitrogen compounds

N-arylamides

Calculated Property

kind Value Source
logP 4.43 ALOGPS
logS -5.6 ALOGPS
Water Solubility 1.90e-03 g/l ALOGPS
logP 6.56 ChemAxon
IUPAC Name 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide ChemAxon
Traditional IUPAC Name 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide ChemAxon
Molecular Weight 758.908 ChemAxon
Monoisotopic Weight 758.234509736 ChemAxon
SMILES O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1 ChemAxon
Molecular Formula C41H38N6O5S2 ChemAxon
InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1 ChemAxon
InChIKey InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N ChemAxon
Polar Surface Area (PSA) 147.99 ChemAxon
Refractivity 210.42 ChemAxon
Polarizability 78.12 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 9.15 ChemAxon
pKa (strongest basic) 0.2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 7 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1