Methylated Propanediurea Clip | SBID = 1902 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C32H36N8O4
M / g/mol: 596.69
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: Methylated Propanediurea Clip
  • Preferred Abbreviation: Methylated Propanediurea Clip
  • IUPAC Name:
  • CAS: 1999502-48-5
  • CID: -813
  • InChiKey: PVLLDNXUNPUCNB-UHFFFAOYSA-N
  • InChi: InChI=1S/C32H36N8O4/c1-31(2)23-33-13-19-9-5-6-10-20(19)14-34(23)28(42)38-18-40-26-32(3,4)24-35(29(43)39(26)17-37(25(31)38)27(33)41)15-21-11-7-8-12-22(21)16-36(24)30(40)44/h5-12,23-26H,13-18H2,1-4H3
  • CanoSmiles: O=C(N(C([H])([H])C1=CC=CC=C1C2)C3N2C(N(C4C3(C)C)CN(C(N5C6)=O)C7C(C)(C)C5N8CC9=C6C=CC=C9)=O)N4C([H])([H])N7C8=O
  • IsoSmiles: O=C(N(C([H])([H])C1=CC=CC=C1C2)C3N2C(N(C4C3(C)C)CN(C(N5C6)=O)C7C(C)(C)C5N8CC9=C6C=CC=C9)=O)N4C([H])([H])N7C8=O