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

C34H40N6O5 — CID 175134446

IUPAC[(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)(Cc4ccccc4)NC(=O)O)c3=O)nc12
InChIInChI=1S/C34H40N6O5/c1-23(2)20-25-14-10-15-26-30(25)37-28(35-26)22-40-19-11-16-27(31(40)42)36-32(43)34(38-33(44)45,21-24-12-6-5-7-13-24)18-9-8-17-29(41)39(3)4/h5-8,10-17,19,23,38H,9,18,20-22H2,1-4H3,(H,35,37)(H,36,43)(H,44,45)/b17-8+
InChIKeyGKRXOWPAKBTGEL-CAOOACKPSA-N
MW612.73 g/mol
LogP4.58
Rot. Bonds13

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

[(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 175134446) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID175134446
Molecular FormulaC34H40N6O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name[(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)(Cc4ccccc4)NC(=O)O)c3=O)nc12
InChIInChI=1S/C34H40N6O5/c1-23(2)20-25-14-10-15-26-30(25)37-28(35-26)22-40-19-11-16-27(31(40)42)36-32(43)34(38-33(44)45,21-24-12-6-5-7-13-24)18-9-8-17-29(41)39(3)4/h5-8,10-17,19,23,38H,9,18,20-22H2,1-4H3,(H,35,37)(H,36,43)(H,44,45)/b17-8+
InChIKeyGKRXOWPAKBTGEL-CAOOACKPSA-N
XLogP4.58
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 175134446) is [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)(Cc4ccccc4)NC(=O)O)c3=O)nc12.
What is the InChIKey of [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is GKRXOWPAKBTGEL-CAOOACKPSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-23(2)20-25-14-10-15-26-30(25)37-28(35-26)22-40-19-11-16-27(31(40)42)36-32(43)34(38-33(44)45,21-24-12-6-5-7-13-24)18-9-8-17-29(41)39(3)4/h5-8,10-17,19,23,38H,9,18,20-22H2,1-4H3,(H,35,37)(H,36,43)(H,44,45)/b17-8+.
What are the key properties of [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
[(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 612.73 g/mol, XLogP of 4.58, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzyl-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 175134446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).