(E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide

C30H39N5O5 — CID 160617742

About (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide

(E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide (PubChem CID 160617742) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide.

Molecular Properties

• Compound Name: (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide
• PubChem CID: 160617742
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide
• SMILES: COCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C30H39N5O5/c1-20(2)16-21-10-8-13-24-29(21)33-26(31-24)18-35-15-9-11-22(30(35)39)17-25(36)23(32-27(37)19-40-5)12-6-7-14-28(38)34(3)4/h7-11,13-15,20,23H,6,12,16-19H2,1-5H3,(H,31,33)(H,32,37)/b14-7+/t23-/m0/s1
• InChIKey: RGHOWFBYVILSIF-HANTZDOSSA-N
• XLogP: 2.64
• TPSA: 126.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide?

The IUPAC name of (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide (CID 160617742) is (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide.

What is the SMILES notation for (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide?

The canonical SMILES for (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide is COCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.

What is the InChIKey of (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide?

The InChIKey is RGHOWFBYVILSIF-HANTZDOSSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-20(2)16-21-10-8-13-24-29(21)33-26(31-24)18-35-15-9-11-22(30(35)39)17-25(36)23(32-27(37)19-40-5)12-6-7-14-28(38)34(3)4/h7-11,13-15,20,23H,6,12,16-19H2,1-5H3,(H,31,33)(H,32,37)/b14-7+/t23-/m0/s1.

What are the key properties of (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide?

(E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide has a molecular weight of 549.67 g/mol, XLogP of 2.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-6-[(2-methoxyacetyl)amino]-N,N-dimethyl-8-[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enamide is sourced from PubChem (CID 160617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).