[1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

C27H33ClN6O5 — CID 146348680

About [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

[1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348680) has the molecular formula C27H33ClN6O5 and a molecular weight of 557.05 g/mol. Its IUPAC name is [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348680
• Molecular Formula: C27H33ClN6O5
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.22
• IUPAC Name: [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CC(C)Cc1cccc2[nH]c(Cn3c(Cl)ccc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c3=O)nc12
• InChI: InChI=1S/C27H33ClN6O5/c1-16(2)14-17-8-7-10-18-24(17)32-22(29-18)15-34-21(28)13-12-20(26(34)37)30-25(36)19(31-27(38)39)9-5-6-11-23(35)33(3)4/h6-8,10-13,16,19,31H,5,9,14-15H2,1-4H3,(H,29,32)(H,30,36)(H,38,39)
• InChIKey: OCCIPDKRHOTLFV-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 149.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348680) is [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is CC(C)Cc1cccc2[nH]c(Cn3c(Cl)ccc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c3=O)nc12.

What is the InChIKey of [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is OCCIPDKRHOTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O5/c1-16(2)14-17-8-7-10-18-24(17)32-22(29-18)15-34-21(28)13-12-20(26(34)37)30-25(36)19(31-27(38)39)9-5-6-11-23(35)33(3)4/h6-8,10-13,16,19,31H,5,9,14-15H2,1-4H3,(H,29,32)(H,30,36)(H,38,39).

What are the key properties of [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

[1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 557.05 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-chloro-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).