(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide

C32H34F2N6O6 — CID 146349230

IUPAC(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C32H34F2N6O6/c1-39(2)29(42)12-5-4-8-24(36-28(41)19-45-3)31(43)37-25-10-7-15-40(32(25)44)17-27-35-23-9-6-11-26(30(23)38-27)46-18-20-13-14-21(33)16-22(20)34/h5-7,9-16,24H,4,8,17-19H2,1-3H3,(H,35,38)(H,36,41)(H,37,43)/b12-5+/t24-/m0/s1
InChIKeyWJSJEWXHVOSAAV-RYXQVQKZSA-N
MW636.66 g/mol
LogP3.12
Rot. Bonds14

About (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide

(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146349230) has the molecular formula C32H34F2N6O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
PubChem CID146349230
Molecular FormulaC32H34F2N6O6
Molecular Weight636.66 g/mol
Exact Mass636.25
IUPAC Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C32H34F2N6O6/c1-39(2)29(42)12-5-4-8-24(36-28(41)19-45-3)31(43)37-25-10-7-15-40(32(25)44)17-27-35-23-9-6-11-26(30(23)38-27)46-18-20-13-14-21(33)16-22(20)34/h5-7,9-16,24H,4,8,17-19H2,1-3H3,(H,35,38)(H,36,41)(H,37,43)/b12-5+/t24-/m0/s1
InChIKeyWJSJEWXHVOSAAV-RYXQVQKZSA-N
XLogP3.12
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (CID 146349230) is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide is COCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The InChIKey is WJSJEWXHVOSAAV-RYXQVQKZSA-N. The full InChI is InChI=1S/C32H34F2N6O6/c1-39(2)29(42)12-5-4-8-24(36-28(41)19-45-3)31(43)37-25-10-7-15-40(32(25)44)17-27-35-23-9-6-11-26(30(23)38-27)46-18-20-13-14-21(33)16-22(20)34/h5-7,9-16,24H,4,8,17-19H2,1-3H3,(H,35,38)(H,36,41)(H,37,43)/b12-5+/t24-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 636.66 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146349230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).