methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate

C40H43FN2O8 — CID 158262629

IUPACmethyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N(C)Cc2ccccc2)c1CC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H43FN2O8/c1-40(2,3)51-38(46)27-13-16-30(17-14-27)43(25-28-15-18-32(48-5)23-36(28)49-6)37(45)22-31(44)21-33-34(39(47)50-7)19-29(41)20-35(33)42(4)24-26-11-9-8-10-12-26/h8-20,23H,21-22,24-25H2,1-7H3
InChIKeyGIBBKAOBYZLCSW-UHFFFAOYSA-N
MW698.79 g/mol
LogP6.96
Rot. Bonds14

About methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate

methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate (PubChem CID 158262629) has the molecular formula C40H43FN2O8 and a molecular weight of 698.79 g/mol. Its IUPAC name is methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate
PubChem CID158262629
Molecular FormulaC40H43FN2O8
Molecular Weight698.79 g/mol
Exact Mass698.30
IUPAC Namemethyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N(C)Cc2ccccc2)c1CC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H43FN2O8/c1-40(2,3)51-38(46)27-13-16-30(17-14-27)43(25-28-15-18-32(48-5)23-36(28)49-6)37(45)22-31(44)21-33-34(39(47)50-7)19-29(41)20-35(33)42(4)24-26-11-9-8-10-12-26/h8-20,23H,21-22,24-25H2,1-7H3
InChIKeyGIBBKAOBYZLCSW-UHFFFAOYSA-N
XLogP6.96
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate (CID 158262629) is methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(N(C)Cc2ccccc2)c1CC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate?
The InChIKey is GIBBKAOBYZLCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN2O8/c1-40(2,3)51-38(46)27-13-16-30(17-14-27)43(25-28-15-18-32(48-5)23-36(28)49-6)37(45)22-31(44)21-33-34(39(47)50-7)19-29(41)20-35(33)42(4)24-26-11-9-8-10-12-26/h8-20,23H,21-22,24-25H2,1-7H3.
What are the key properties of methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate?
methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate has a molecular weight of 698.79 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate is sourced from PubChem (CID 158262629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).