methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate

C36H34N6O6 — CID 155924344

IUPACmethyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2-c2cn(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C36H34N6O6/c1-41(27-17-19-28(47-2)20-18-27)35(45)31(21-24-9-5-4-6-10-24)37-33(43)23-42-22-32(39-40-42)29-11-7-8-12-30(29)38-34(44)25-13-15-26(16-14-25)36(46)48-3/h4-20,22,31H,21,23H2,1-3H3,(H,37,43)(H,38,44)/t31-/m0/s1
InChIKeyXDKVMIQTXCOAGH-HKBQPEDESA-N
MW646.70 g/mol
LogP4.38
Rot. Bonds12

About methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate

methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate (PubChem CID 155924344) has the molecular formula C36H34N6O6 and a molecular weight of 646.70 g/mol. Its IUPAC name is methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate
PubChem CID155924344
Molecular FormulaC36H34N6O6
Molecular Weight646.70 g/mol
Exact Mass646.25
IUPAC Namemethyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2-c2cn(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C36H34N6O6/c1-41(27-17-19-28(47-2)20-18-27)35(45)31(21-24-9-5-4-6-10-24)37-33(43)23-42-22-32(39-40-42)29-11-7-8-12-30(29)38-34(44)25-13-15-26(16-14-25)36(46)48-3/h4-20,22,31H,21,23H2,1-3H3,(H,37,43)(H,38,44)/t31-/m0/s1
InChIKeyXDKVMIQTXCOAGH-HKBQPEDESA-N
XLogP4.38
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 175221168
2-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 175219061
N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
CID 155924653
2-[[2-[4-(4-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175218185
2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175217045
2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 155925686
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
CID 155925214
methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate
CID 155925733
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate (CID 155924344) is methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccccc2-c2cn(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate?
The InChIKey is XDKVMIQTXCOAGH-HKBQPEDESA-N. The full InChI is InChI=1S/C36H34N6O6/c1-41(27-17-19-28(47-2)20-18-27)35(45)31(21-24-9-5-4-6-10-24)37-33(43)23-42-22-32(39-40-42)29-11-7-8-12-30(29)38-34(44)25-13-15-26(16-14-25)36(46)48-3/h4-20,22,31H,21,23H2,1-3H3,(H,37,43)(H,38,44)/t31-/m0/s1.
What are the key properties of methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate?
methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate has a molecular weight of 646.70 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 155924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).