N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide

C30H37N5O4 — CID 58742704

About N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide

N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide (PubChem CID 58742704) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide
• PubChem CID: 58742704
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide
• SMILES: CN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(CO)c1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C30H37N5O4/c1-33(28(38)18-21-7-2-3-8-21)24-12-13-26-25(19-24)31-30(32-29(39)23-10-4-9-22(17-23)20-36)35(26)16-6-15-34-14-5-11-27(34)37/h4,9-10,12-13,17,19,21,36H,2-3,5-8,11,14-16,18,20H2,1H3,(H,31,32,39)
• InChIKey: ILPAAIUBBJLQGD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide?

The IUPAC name of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide (CID 58742704) is N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide?

The canonical SMILES for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide is CN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(CO)c1)n2CCCN1CCCC1=O.

What is the InChIKey of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide?

The InChIKey is ILPAAIUBBJLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-33(28(38)18-21-7-2-3-8-21)24-12-13-26-25(19-24)31-30(32-29(39)23-10-4-9-22(17-23)20-36)35(26)16-6-15-34-14-5-11-27(34)37/h4,9-10,12-13,17,19,21,36H,2-3,5-8,11,14-16,18,20H2,1H3,(H,31,32,39).

What are the key properties of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide?

N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide has a molecular weight of 531.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 58742704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).