(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide

C32H29F2N7O6 — CID 146348882

IUPAC(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ncco1)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C32H29F2N7O6/c1-40(2)27(42)11-4-3-7-22(37-30(44)31-35-14-16-46-31)29(43)38-23-9-6-15-41(32(23)45)18-26-36-21-8-5-10-25(28(21)39-26)47-24-13-12-19(33)17-20(24)34/h4-6,8-17,22H,3,7,18H2,1-2H3,(H,36,39)(H,37,44)(H,38,43)/b11-4+/t22-/m0/s1
InChIKeyVOGSHUNTYXNWFS-NHTJFMIFSA-N
MW645.62 g/mol
LogP3.99
Rot. Bonds12

About (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide

(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide (PubChem CID 146348882) has the molecular formula C32H29F2N7O6 and a molecular weight of 645.62 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide
PubChem CID146348882
Molecular FormulaC32H29F2N7O6
Molecular Weight645.62 g/mol
Exact Mass645.21
IUPAC Name(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ncco1)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C32H29F2N7O6/c1-40(2)27(42)11-4-3-7-22(37-30(44)31-35-14-16-46-31)29(43)38-23-9-6-15-41(32(23)45)18-26-36-21-8-5-10-25(28(21)39-26)47-24-13-12-19(33)17-20(24)34/h4-6,8-17,22H,3,7,18H2,1-2H3,(H,36,39)(H,37,44)(H,38,43)/b11-4+/t22-/m0/s1
InChIKeyVOGSHUNTYXNWFS-NHTJFMIFSA-N
XLogP3.99
TPSA164.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.62
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide (CID 146348882) is (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ncco1)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?
The InChIKey is VOGSHUNTYXNWFS-NHTJFMIFSA-N. The full InChI is InChI=1S/C32H29F2N7O6/c1-40(2)27(42)11-4-3-7-22(37-30(44)31-35-14-16-46-31)29(43)38-23-9-6-15-41(32(23)45)18-26-36-21-8-5-10-25(28(21)39-26)47-24-13-12-19(33)17-20(24)34/h4-6,8-17,22H,3,7,18H2,1-2H3,(H,36,39)(H,37,44)(H,38,43)/b11-4+/t22-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?
(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide has a molecular weight of 645.62 g/mol, XLogP of 3.99, 12 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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide is sourced from PubChem (CID 146348882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).