4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide

C27H31N5O4 — CID 44588846

IUPAC4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C27H31N5O4/c1-17(33)18-8-10-19(11-9-18)25(35)30-27-29-22-16-21(12-13-23(22)32(27)15-14-24(28)34)31(2)26(36)20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15H2,1-2H3,(H2,28,34)(H,29,30,35)
InChIKeySEOWTMUSEZPOPX-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.91
Rot. Bonds8

About 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide

4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide (PubChem CID 44588846) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide
PubChem CID44588846
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C27H31N5O4/c1-17(33)18-8-10-19(11-9-18)25(35)30-27-29-22-16-21(12-13-23(22)32(27)15-14-24(28)34)31(2)26(36)20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15H2,1-2H3,(H2,28,34)(H,29,30,35)
InChIKeySEOWTMUSEZPOPX-UHFFFAOYSA-N
XLogP3.91
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide (CID 44588846) is 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide is CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1.
What is the InChIKey of 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide?
The InChIKey is SEOWTMUSEZPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17(33)18-8-10-19(11-9-18)25(35)30-27-29-22-16-21(12-13-23(22)32(27)15-14-24(28)34)31(2)26(36)20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15H2,1-2H3,(H2,28,34)(H,29,30,35).
What are the key properties of 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide?
4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44588846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).