3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide

C37H35FN6O4 — CID 58742734

IUPAC3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(C(=O)NCc3ccc(F)cc3)c1)n2CCCN1CCCC1=O
InChIInChI=1S/C37H35FN6O4/c1-42(36(48)26-8-3-2-4-9-26)30-17-18-32-31(23-30)40-37(44(32)21-7-20-43-19-6-12-33(43)45)41-35(47)28-11-5-10-27(22-28)34(46)39-24-25-13-15-29(38)16-14-25/h2-5,8-11,13-18,22-23H,6-7,12,19-21,24H2,1H3,(H,39,46)(H,40,41,47)
InChIKeyBEUNPIWWVOFUCR-UHFFFAOYSA-N
MW646.72 g/mol
LogP5.65
Rot. Bonds11

About 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide

3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 58742734) has the molecular formula C37H35FN6O4 and a molecular weight of 646.72 g/mol. Its IUPAC name is 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID58742734
Molecular FormulaC37H35FN6O4
Molecular Weight646.72 g/mol
Exact Mass646.27
IUPAC Name3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(C(=O)NCc3ccc(F)cc3)c1)n2CCCN1CCCC1=O
InChIInChI=1S/C37H35FN6O4/c1-42(36(48)26-8-3-2-4-9-26)30-17-18-32-31(23-30)40-37(44(32)21-7-20-43-19-6-12-33(43)45)41-35(47)28-11-5-10-27(22-28)34(46)39-24-25-13-15-29(38)16-14-25/h2-5,8-11,13-18,22-23H,6-7,12,19-21,24H2,1H3,(H,39,46)(H,40,41,47)
InChIKeyBEUNPIWWVOFUCR-UHFFFAOYSA-N
XLogP5.65
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide (CID 58742734) is 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(C(=O)NCc3ccc(F)cc3)c1)n2CCCN1CCCC1=O.
What is the InChIKey of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is BEUNPIWWVOFUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O4/c1-42(36(48)26-8-3-2-4-9-26)30-17-18-32-31(23-30)40-37(44(32)21-7-20-43-19-6-12-33(43)45)41-35(47)28-11-5-10-27(22-28)34(46)39-24-25-13-15-29(38)16-14-25/h2-5,8-11,13-18,22-23H,6-7,12,19-21,24H2,1H3,(H,39,46)(H,40,41,47).
What are the key properties of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 646.72 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58742734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).