Bookmark and Share
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 21106206
Empirical Formula: C35H38N2O2
Molecular Weight: 518.6884
Nominal Mass: 518 Da
Average Mass: 518.6884 Da
Monoisotopic Mass: 518.293328 Da
Systematic Name: N-[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-meth​yl-4-pyren-1-yl-butanamide
SMILES: CC(C)(C)NC(=O)C(N(C)C(=O)CCCc4ccc3ccc2cccc1ccc4c3c12)c5ccc(C)cc5C
InChI: InChI=1/C35H38N2O2/c1-22-13-19-28(23(2)21-22)33(34(39)36-35(3,4)5​)37(6)30(38)12-8-9-24-14-15-27-17-16-25-10-7-11-26-18-20-29(24)32​(27)31(25)26/h7,10-11,13-21,33H,8-9,12H2,1-6H3,(H,36,39)
InChIKey: ROCINQRRRJMEQM-UHFFFAOYAT
Std. InChI: InChI=1S/C35H38N2O2/c1-22-13-19-28(23(2)21-22)33(34(39)36-35(3,4)​5)37(6)30(38)12-8-9-24-14-15-27-17-16-25-10-7-11-26-18-20-29(24)3​2(27)31(25)26/h7,10-11,13-21,33H,8-9,12H2,1-6H3,(H,36,39)
Std. InChIKey: ROCINQRRRJMEQM-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Disclaimer (Details...) Supplemental Information

Description

Ugi product potential falcipain-2 inhibitor

User Data

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-pyreneb​utanamide​, N-[2-[(​1,1-dimet​hylethyl)​amino]-1-​(2,4-dime​thylpheny​l)-2-oxoe​thyl]-N-m​ethyl-

N-[2-(ter​t-butylam​ino)-1-(2​,4-dimeth​ylphenyl)​-2-oxoeth​yl]-N-met​hyl-4-(py​ren-1-yl)​butanamide

ACD/LogP: 7.64 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 7.64 ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 8 Polar Surface Area: 49.41 Å2
Index of Refraction: 1.659 Molar Refractivity: 165.19 cm3
Molar Volume: 447.7 cm3 Polarizability: 65.48 10-24cm3
Surface Tension: 49.7 dyne/cm Density: 1.158 g/cm3
Flash Point: 405.2 °C Enthalpy of Vaporization: 108.82 kJ/mol
Boiling Point: 746.4 °C at 760 mmHg Vapour Pressure: 3.73E-22 mmHg at 25°C