(E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide

C33H37FN6O4 — CID 146347987

About (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide

(E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide (PubChem CID 146347987) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide.

Molecular Properties

• Compound Name: (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
• PubChem CID: 146347987
• Molecular Formula: C33H37FN6O4
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29
• IUPAC Name: (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
• SMILES: CC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)c4ccccc4F)c3=O)nc12
• InChI: InChI=1S/C33H37FN6O4/c1-21(2)19-22-11-9-15-25-30(22)38-28(35-25)20-40-18-10-16-27(33(40)44)37-32(43)26(14-7-8-17-29(41)39(3)4)36-31(42)23-12-5-6-13-24(23)34/h5-6,8-13,15-18,21,26H,7,14,19-20H2,1-4H3,(H,35,38)(H,36,42)(H,37,43)/b17-8+/t26-/m0/s1
• InChIKey: DKHREONPOZSNJF-JTQMXQEVSA-N
• XLogP: 4.27
• TPSA: 129.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide?

The IUPAC name of (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide (CID 146347987) is (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide.

What is the SMILES notation for (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide?

The canonical SMILES for (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide is CC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)c4ccccc4F)c3=O)nc12.

What is the InChIKey of (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide?

The InChIKey is DKHREONPOZSNJF-JTQMXQEVSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-21(2)19-22-11-9-15-25-30(22)38-28(35-25)20-40-18-10-16-27(33(40)44)37-32(43)26(14-7-8-17-29(41)39(3)4)36-31(42)23-12-5-6-13-24(23)34/h5-6,8-13,15-18,21,26H,7,14,19-20H2,1-4H3,(H,35,38)(H,36,42)(H,37,43)/b17-8+/t26-/m0/s1.

What are the key properties of (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide?

(E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide has a molecular weight of 600.70 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-6-[(2-fluorobenzoyl)amino]-N,N-dimethyl-N'-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide is sourced from PubChem (CID 146347987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).