2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid

C30H37FN6O7 — CID 146349215

IUPAC2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid
SMILESCC(C)Cc1cc(F)cc2c1nc(Cn1cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c1=O)n2C(=O)O
InChIInChI=1S/C30H37FN6O7/c1-18(2)14-19-15-20(31)16-22-26(19)33-24(37(22)29(41)42)17-36-13-9-10-21(28(36)40)32-27(39)23(44-30(43)35(5)6)11-7-8-12-25(38)34(3)4/h8-10,12-13,15-16,18,23H,7,11,14,17H2,1-6H3,(H,32,39)(H,41,42)/b12-8+
InChIKeyPPGYEPVNVJZRBK-XYOKQWHBSA-N
MW612.66 g/mol
LogP3.54
Rot. Bonds11

About 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid

2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid (PubChem CID 146349215) has the molecular formula C30H37FN6O7 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid
PubChem CID146349215
Molecular FormulaC30H37FN6O7
Molecular Weight612.66 g/mol
Exact Mass612.27
IUPAC Name2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid
SMILESCC(C)Cc1cc(F)cc2c1nc(Cn1cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c1=O)n2C(=O)O
InChIInChI=1S/C30H37FN6O7/c1-18(2)14-19-15-20(31)16-22-26(19)33-24(37(22)29(41)42)17-36-13-9-10-21(28(36)40)32-27(39)23(44-30(43)35(5)6)11-7-8-12-25(38)34(3)4/h8-10,12-13,15-16,18,23H,7,11,14,17H2,1-6H3,(H,32,39)(H,41,42)/b12-8+
InChIKeyPPGYEPVNVJZRBK-XYOKQWHBSA-N
XLogP3.54
TPSA156.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid?
The IUPAC name of 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid (CID 146349215) is 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid?
The canonical SMILES for 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid is CC(C)Cc1cc(F)cc2c1nc(Cn1cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c1=O)n2C(=O)O.
What is the InChIKey of 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid?
The InChIKey is PPGYEPVNVJZRBK-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H37FN6O7/c1-18(2)14-19-15-20(31)16-22-26(19)33-24(37(22)29(41)42)17-36-13-9-10-21(28(36)40)32-27(39)23(44-30(43)35(5)6)11-7-8-12-25(38)34(3)4/h8-10,12-13,15-16,18,23H,7,11,14,17H2,1-6H3,(H,32,39)(H,41,42)/b12-8+.
What are the key properties of 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid?
2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid has a molecular weight of 612.66 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylic acid is sourced from PubChem (CID 146349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).