N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

C26H30N6O5 — CID 169306714

About N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 169306714) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 169306714
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1nc2ccccc2[nH]1)C(=O)NC(Cc1ccc[nH]c1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C26H30N6O5/c1-14(2)12-20(32-26(37)22-29-17-7-3-4-8-18(17)30-22)24(35)31-19(13-15-6-5-11-27-23(15)34)21(33)25(36)28-16-9-10-16/h3-8,11,14,16,19-20H,9-10,12-13H2,1-2H3,(H,27,34)(H,28,36)(H,29,30)(H,31,35)(H,32,37)
• InChIKey: BKFBDFHSVFVWJO-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 165.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 169306714) is N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)CC(NC(=O)c1nc2ccccc2[nH]1)C(=O)NC(Cc1ccc[nH]c1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is BKFBDFHSVFVWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-14(2)12-20(32-26(37)22-29-17-7-3-4-8-18(17)30-22)24(35)31-19(13-15-6-5-11-27-23(15)34)21(33)25(36)28-16-9-10-16/h3-8,11,14,16,19-20H,9-10,12-13H2,1-2H3,(H,27,34)(H,28,36)(H,29,30)(H,31,35)(H,32,37).

What are the key properties of N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 0.97, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 169306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).