N-(4-(1-(4-acetamido-3,5-dimethylphenyl)cyclohexyl)-2,6-dimethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide | SBID = 987 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C29H34N4O4
M / g/mol: 502.60466
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: N-(4-(1-(4-acetamido-3,5-dimethylphenyl)cyclohexyl)-2,6-dimethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
  • Preferred Abbreviation: Acetamido-cyclohexyl-4-nitro-1H-pyrrole-2-bisaniline
  • IUPAC Name:
  • CAS:
  • CID: -317
  • InChiKey: MWVIEULQPBQWOQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C29H34N4O4/c1-17-11-22(12-18(2)26(17)31-21(5)34)29(9-7-6-8-10-29)23-13-19(3)27(20(4)14-23)32-28(35)25-15-24(16-30-25)33(36)37/h11-16,30H,6-10H2,1-5H3,(H,31,34)(H,32,35)
  • CanoSmiles: CC(=O)Nc1c(C)cc(cc1C)C1(CCCCC1)c1cc(C)c(c(c1)C)NC(=O)c1[nH]cc(c1)[N+](=O)[O-]
  • IsoSmiles: CC1=C(N([H])C(C([H])([H])[H])=O)C(C)=CC(C2(CCCCC2)C3=CC(C)=C(N([H])C(C4=CC([N+]([O-])=O)=CN4[H])=O)C(C)=C3)=C1