(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C29H38FN7O4 — CID 146348548

IUPAC(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)Cc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C29H38FN7O4/c1-18(2)14-19-15-20(30)16-23-26(19)34-24(31-23)17-37-13-9-11-22(28(37)40)32-27(39)21(33-29(41)36(5)6)10-7-8-12-25(38)35(3)4/h8-9,11-13,15-16,18,21H,7,10,14,17H2,1-6H3,(H,31,34)(H,32,39)(H,33,41)/b12-8+/t21-/m0/s1
InChIKeyXQHIQYQGDHXJFY-HSRJRILOSA-N
MW567.67 g/mol
LogP3.11
Rot. Bonds11

About (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 146348548) has the molecular formula C29H38FN7O4 and a molecular weight of 567.67 g/mol. Its IUPAC name is (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID146348548
Molecular FormulaC29H38FN7O4
Molecular Weight567.67 g/mol
Exact Mass567.30
IUPAC Name(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)Cc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C29H38FN7O4/c1-18(2)14-19-15-20(30)16-23-26(19)34-24(31-23)17-37-13-9-11-22(28(37)40)32-27(39)21(33-29(41)36(5)6)10-7-8-12-25(38)35(3)4/h8-9,11-13,15-16,18,21H,7,10,14,17H2,1-6H3,(H,31,34)(H,32,39)(H,33,41)/b12-8+/t21-/m0/s1
InChIKeyXQHIQYQGDHXJFY-HSRJRILOSA-N
XLogP3.11
TPSA132.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 146348548) is (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CC(C)Cc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)N(C)C)c3=O)nc12.
What is the InChIKey of (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is XQHIQYQGDHXJFY-HSRJRILOSA-N. The full InChI is InChI=1S/C29H38FN7O4/c1-18(2)14-19-15-20(30)16-23-26(19)34-24(31-23)17-37-13-9-11-22(28(37)40)32-27(39)21(33-29(41)36(5)6)10-7-8-12-25(38)35(3)4/h8-9,11-13,15-16,18,21H,7,10,14,17H2,1-6H3,(H,31,34)(H,32,39)(H,33,41)/b12-8+/t21-/m0/s1.
What are the key properties of (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 567.67 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).