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

C30H39FN6O5 — CID 146347864

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C30H39FN6O5/c1-30(2,3)17-19-15-20(31)16-22-26(19)34-24(32-22)18-37-14-10-11-21(28(37)40)33-27(39)23(42-29(41)36(6)7)12-8-9-13-25(38)35(4)5/h9-11,13-16,23H,8,12,17-18H2,1-7H3,(H,32,34)(H,33,39)/b13-9+/t23-/m0/s1
InChIKeyIVEWEFVQFLFWBY-XLIBHFEYSA-N
MW582.68 g/mol
LogP3.93
Rot. Bonds10

About [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347864) has the molecular formula C30H39FN6O5 and a molecular weight of 582.68 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347864
Molecular FormulaC30H39FN6O5
Molecular Weight582.68 g/mol
Exact Mass582.30
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C30H39FN6O5/c1-30(2,3)17-19-15-20(31)16-22-26(19)34-24(32-22)18-37-14-10-11-21(28(37)40)33-27(39)23(42-29(41)36(6)7)12-8-9-13-25(38)35(4)5/h9-11,13-16,23H,8,12,17-18H2,1-7H3,(H,32,34)(H,33,39)/b13-9+/t23-/m0/s1
InChIKeyIVEWEFVQFLFWBY-XLIBHFEYSA-N
XLogP3.93
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.93
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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347864) is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is IVEWEFVQFLFWBY-XLIBHFEYSA-N. The full InChI is InChI=1S/C30H39FN6O5/c1-30(2,3)17-19-15-20(31)16-22-26(19)34-24(32-22)18-37-14-10-11-21(28(37)40)33-27(39)23(42-29(41)36(6)7)12-8-9-13-25(38)35(4)5/h9-11,13-16,23H,8,12,17-18H2,1-7H3,(H,32,34)(H,33,39)/b13-9+/t23-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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 582.68 g/mol, XLogP of 3.93, 10 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-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-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 146347864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).