1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide

C36H39N7O4 — CID 91054105

About 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide

1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide (PubChem CID 91054105) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide
• PubChem CID: 91054105
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide
• SMILES: O=C(CN1CCCC1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)C4CCCCN4C(=O)C4CCC4)cc3[nH]2)cc1)c1cccnc1
• InChI: InChI=1S/C36H39N7O4/c44-32(25-8-4-17-37-21-25)22-42-18-5-10-30(42)34(45)38-26-13-11-23(12-14-26)33-40-28-16-15-27(20-29(28)41-33)39-35(46)31-9-1-2-19-43(31)36(47)24-6-3-7-24/h4,8,11-17,20-21,24,30-31H,1-3,5-7,9-10,18-19,22H2,(H,38,45)(H,39,46)(H,40,41)
• InChIKey: QUFLCZWEXBMEJF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 140.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide?

The IUPAC name of 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide (CID 91054105) is 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide.

What is the SMILES notation for 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide?

The canonical SMILES for 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide is O=C(CN1CCCC1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)C4CCCCN4C(=O)C4CCC4)cc3[nH]2)cc1)c1cccnc1.

What is the InChIKey of 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide?

The InChIKey is QUFLCZWEXBMEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c44-32(25-8-4-17-37-21-25)22-42-18-5-10-30(42)34(45)38-26-13-11-23(12-14-26)33-40-28-16-15-27(20-29(28)41-33)39-35(46)31-9-1-2-19-43(31)36(47)24-6-3-7-24/h4,8,11-17,20-21,24,30-31H,1-3,5-7,9-10,18-19,22H2,(H,38,45)(H,39,46)(H,40,41).

What are the key properties of 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide?

1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide has a molecular weight of 633.75 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclobutanecarbonyl)-N-[2-[4-[[1-(2-oxo-2-pyridin-3-ylethyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]piperidine-2-carboxamide is sourced from PubChem (CID 91054105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).