methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate

C32H34F2N6O6 — CID 150992014

IUPACmethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[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/c1-38(2)28(41)13-6-5-11-25(39(3)32(44)45-4)30(42)36-24-10-8-16-40(31(24)43)18-27-35-23-9-7-12-26(29(23)37-27)46-19-20-14-15-21(33)17-22(20)34/h6-10,12-17,25H,5,11,18-19H2,1-4H3,(H,35,37)(H,36,42)/b13-6+/t25-/m0/s1
InChIKeyLSHSIRGVDVCPES-CCCDLHSFSA-N
MW636.66 g/mol
LogP4.06
Rot. Bonds12

About methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate

methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate (PubChem CID 150992014) has the molecular formula C32H34F2N6O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate
PubChem CID150992014
Molecular FormulaC32H34F2N6O6
Molecular Weight636.66 g/mol
Exact Mass636.25
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[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/c1-38(2)28(41)13-6-5-11-25(39(3)32(44)45-4)30(42)36-24-10-8-16-40(31(24)43)18-27-35-23-9-7-12-26(29(23)37-27)46-19-20-14-15-21(33)17-22(20)34/h6-10,12-17,25H,5,11,18-19H2,1-4H3,(H,35,37)(H,36,42)/b13-6+/t25-/m0/s1
InChIKeyLSHSIRGVDVCPES-CCCDLHSFSA-N
XLogP4.06
TPSA138.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate (CID 150992014) is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate is COC(=O)N(C)[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 methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate?
The InChIKey is LSHSIRGVDVCPES-CCCDLHSFSA-N. The full InChI is InChI=1S/C32H34F2N6O6/c1-38(2)28(41)13-6-5-11-25(39(3)32(44)45-4)30(42)36-24-10-8-16-40(31(24)43)18-27-35-23-9-7-12-26(29(23)37-27)46-19-20-14-15-21(33)17-22(20)34/h6-10,12-17,25H,5,11,18-19H2,1-4H3,(H,35,37)(H,36,42)/b13-6+/t25-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate?
methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate has a molecular weight of 636.66 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 150992014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).