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

C29H36F2N6O5 — CID 146348350

IUPAC[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1c(F)c(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C29H36F2N6O5/c1-17(2)14-18-25(31)19(30)15-21-26(18)34-23(32-21)16-37-13-9-10-20(28(37)40)33-27(39)22(42-29(41)36(5)6)11-7-8-12-24(38)35(3)4/h8-10,12-13,15,17,22H,7,11,14,16H2,1-6H3,(H,32,34)(H,33,39)/b12-8+/t22-/m0/s1
InChIKeyOPZVHCIXHUDXKI-UBQCRTFRSA-N
MW586.64 g/mol
LogP3.68
Rot. Bonds11

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

[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348350) has the molecular formula C29H36F2N6O5 and a molecular weight of 586.64 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348350
Molecular FormulaC29H36F2N6O5
Molecular Weight586.64 g/mol
Exact Mass586.27
IUPAC Name[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1c(F)c(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C29H36F2N6O5/c1-17(2)14-18-25(31)19(30)15-21-26(18)34-23(32-21)16-37-13-9-10-20(28(37)40)33-27(39)22(42-29(41)36(5)6)11-7-8-12-24(38)35(3)4/h8-10,12-13,15,17,22H,7,11,14,16H2,1-6H3,(H,32,34)(H,33,39)/b12-8+/t22-/m0/s1
InChIKeyOPZVHCIXHUDXKI-UBQCRTFRSA-N
XLogP3.68
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348350) is [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1c(F)c(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12.
What is the InChIKey of [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is OPZVHCIXHUDXKI-UBQCRTFRSA-N. The full InChI is InChI=1S/C29H36F2N6O5/c1-17(2)14-18-25(31)19(30)15-21-26(18)34-23(32-21)16-37-13-9-10-20(28(37)40)33-27(39)22(42-29(41)36(5)6)11-7-8-12-24(38)35(3)4/h8-10,12-13,15,17,22H,7,11,14,16H2,1-6H3,(H,32,34)(H,33,39)/b12-8+/t22-/m0/s1.
What are the key properties of [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 586.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).