[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid

C29H30N6O6 — CID 146347821

About [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid

[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid (PubChem CID 146347821) has the molecular formula C29H30N6O6 and a molecular weight of 558.60 g/mol. Its IUPAC name is [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
• PubChem CID: 146347821
• Molecular Formula: C29H30N6O6
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.22
• IUPAC Name: [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
• SMILES: CN(C)C(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3[nH]2)c1=O
• InChI: InChI=1S/C29H30N6O6/c1-34(2)25(36)16-7-6-12-21(32-29(39)40)27(37)31-22-14-9-17-35(28(22)38)18-24-30-20-13-8-15-23(26(20)33-24)41-19-10-4-3-5-11-19/h3-5,7-11,13-17,21,32H,6,12,18H2,1-2H3,(H,30,33)(H,31,37)(H,39,40)/b16-7+
• InChIKey: ZLWLRTRETJUJCF-FRKPEAEDSA-N
• XLogP: 3.56
• TPSA: 158.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
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)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid (CID 146347821) is [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The canonical SMILES for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid is CN(C)C(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3[nH]2)c1=O.

What is the InChIKey of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

The InChIKey is ZLWLRTRETJUJCF-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H30N6O6/c1-34(2)25(36)16-7-6-12-21(32-29(39)40)27(37)31-22-14-9-17-35(28(22)38)18-24-30-20-13-8-15-23(26(20)33-24)41-19-10-4-3-5-11-19/h3-5,7-11,13-17,21,32H,6,12,18H2,1-2H3,(H,30,33)(H,31,37)(H,39,40)/b16-7+.

What are the key properties of [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid?

[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid has a molecular weight of 558.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146347821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).