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

C34H34F2N8O5 — CID 146348667

IUPAC(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1nccn1C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C34H34F2N8O5/c1-42(2)29(45)12-5-4-8-25(39-33(47)31-37-15-17-43(31)3)32(46)40-26-10-7-16-44(34(26)48)19-28-38-24-9-6-11-27(30(24)41-28)49-20-21-13-14-22(35)18-23(21)36/h5-7,9-18,25H,4,8,19-20H2,1-3H3,(H,38,41)(H,39,47)(H,40,46)/b12-5+/t25-/m0/s1
InChIKeyJOYYHGFVRLCJDT-PYVFBFEOSA-N
MW672.69 g/mol
LogP3.53
Rot. Bonds13

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

(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide (PubChem CID 146348667) has the molecular formula C34H34F2N8O5 and a molecular weight of 672.69 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide
PubChem CID146348667
Molecular FormulaC34H34F2N8O5
Molecular Weight672.69 g/mol
Exact Mass672.26
IUPAC Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1nccn1C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C34H34F2N8O5/c1-42(2)29(45)12-5-4-8-25(39-33(47)31-37-15-17-43(31)3)32(46)40-26-10-7-16-44(34(26)48)19-28-38-24-9-6-11-27(30(24)41-28)49-20-21-13-14-22(35)18-23(21)36/h5-7,9-18,25H,4,8,19-20H2,1-3H3,(H,38,41)(H,39,47)(H,40,46)/b12-5+/t25-/m0/s1
InChIKeyJOYYHGFVRLCJDT-PYVFBFEOSA-N
XLogP3.53
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.69
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide (CID 146348667) is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-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]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1nccn1C)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]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide?
The InChIKey is JOYYHGFVRLCJDT-PYVFBFEOSA-N. The full InChI is InChI=1S/C34H34F2N8O5/c1-42(2)29(45)12-5-4-8-25(39-33(47)31-37-15-17-43(31)3)32(46)40-26-10-7-16-44(34(26)48)19-28-38-24-9-6-11-27(30(24)41-28)49-20-21-13-14-22(35)18-23(21)36/h5-7,9-18,25H,4,8,19-20H2,1-3H3,(H,38,41)(H,39,47)(H,40,46)/b12-5+/t25-/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]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide?
(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide has a molecular weight of 672.69 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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]-N,N-dimethyl-6-[(1-methylimidazole-2-carbonyl)amino]hept-2-enediamide is sourced from PubChem (CID 146348667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).