[(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid

C32H43FN6O6 — CID 172716795

About [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid

[(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid (PubChem CID 172716795) has the molecular formula C32H43FN6O6 and a molecular weight of 626.73 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid
• PubChem CID: 172716795
• Molecular Formula: C32H43FN6O6
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.32
• IUPAC Name: [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid
• SMILES: COCCN(C[C@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O)C(=O)O
• InChI: InChI=1S/C32H43FN6O6/c1-32(2,3)18-22-16-23(33)17-25-28(22)36-26(34-25)20-38-13-9-11-24(30(38)42)35-29(41)21(10-7-8-12-27(40)37(4)5)19-39(31(43)44)14-15-45-6/h8-9,11-13,16-17,21H,7,10,14-15,18-20H2,1-6H3,(H,34,36)(H,35,41)(H,43,44)/b12-8+/t21-/m0/s1
• InChIKey: FYWRFCKBDWQAGE-HSRJRILOSA-N
• XLogP: 4.11
• TPSA: 149.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.11
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 [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid?

The IUPAC name of [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid (CID 172716795) is [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid is COCCN(C[C@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O)C(=O)O.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid?

The InChIKey is FYWRFCKBDWQAGE-HSRJRILOSA-N. The full InChI is InChI=1S/C32H43FN6O6/c1-32(2,3)18-22-16-23(33)17-25-28(22)36-26(34-25)20-38-13-9-11-24(30(38)42)35-29(41)21(10-7-8-12-27(40)37(4)5)19-39(31(43)44)14-15-45-6/h8-9,11-13,16-17,21H,7,10,14-15,18-20H2,1-6H3,(H,34,36)(H,35,41)(H,43,44)/b12-8+/t21-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid?

[(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 626.73 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-2-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]carbamoyl]-7-oxohept-5-enyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 172716795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).