[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C30H40N6O5 — CID 146348014

IUPAC[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C30H40N6O5/c1-19(2)17-21-11-10-12-22-27(21)33-25(31-22)18-36-20(3)15-16-23(29(36)39)32-28(38)24(41-30(40)35(6)7)13-8-9-14-26(37)34(4)5/h9-12,14-16,19,24H,8,13,17-18H2,1-7H3,(H,31,33)(H,32,38)/b14-9+/t24-/m0/s1
InChIKeyIMFMFNWNGUZMET-WXQAMHPUSA-N
MW564.69 g/mol
LogP3.71
Rot. Bonds11

About [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348014) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348014
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C30H40N6O5/c1-19(2)17-21-11-10-12-22-27(21)33-25(31-22)18-36-20(3)15-16-23(29(36)39)32-28(38)24(41-30(40)35(6)7)13-8-9-14-26(37)34(4)5/h9-12,14-16,19,24H,8,13,17-18H2,1-7H3,(H,31,33)(H,32,38)/b14-9+/t24-/m0/s1
InChIKeyIMFMFNWNGUZMET-WXQAMHPUSA-N
XLogP3.71
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348014) is [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is Cc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is IMFMFNWNGUZMET-WXQAMHPUSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-19(2)17-21-11-10-12-22-27(21)33-25(31-22)18-36-20(3)15-16-23(29(36)39)32-28(38)24(41-30(40)35(6)7)13-8-9-14-26(37)34(4)5/h9-12,14-16,19,24H,8,13,17-18H2,1-7H3,(H,31,33)(H,32,38)/b14-9+/t24-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 564.69 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).