methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C29H38N6O5 — CID 175132221

About methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175132221) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175132221
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C29H38N6O5/c1-29(2,3)17-19-11-9-13-20-25(19)33-23(30-20)18-35-16-10-14-22(27(35)38)31-26(37)21(32-28(39)40-6)12-7-8-15-24(36)34(4)5/h8-11,13-16,21H,7,12,17-18H2,1-6H3,(H,30,33)(H,31,37)(H,32,39)/b15-8+
• InChIKey: CQXTZNJYRTXNEW-OVCLIPMQSA-N
• XLogP: 3.45
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175132221) is methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cccc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is CQXTZNJYRTXNEW-OVCLIPMQSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-29(2,3)17-19-11-9-13-20-25(19)33-23(30-20)18-35-16-10-14-22(27(35)38)31-26(37)21(32-28(39)40-6)12-7-8-15-24(36)34(4)5/h8-11,13-16,21H,7,12,17-18H2,1-6H3,(H,30,33)(H,31,37)(H,32,39)/b15-8+.

What are the key properties of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).