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

C35H34N6O4 — CID 155924653

IUPACN-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)nn2)cc1
InChIInChI=1S/C35H34N6O4/c1-24-12-14-26(15-13-24)34(43)36-28-11-7-10-27(21-28)32-22-41(39-38-32)23-33(42)37-31(20-25-8-5-4-6-9-25)35(44)40(2)29-16-18-30(45-3)19-17-29/h4-19,21-22,31H,20,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyXZLINYRBJCOWAX-HKBQPEDESA-N
MW602.70 g/mol
LogP4.90
Rot. Bonds11

About 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

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 (PubChem CID 155924653) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
PubChem CID155924653
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC NameN-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)nn2)cc1
InChIInChI=1S/C35H34N6O4/c1-24-12-14-26(15-13-24)34(43)36-28-11-7-10-27(21-28)32-22-41(39-38-32)23-33(42)37-31(20-25-8-5-4-6-9-25)35(44)40(2)29-16-18-30(45-3)19-17-29/h4-19,21-22,31H,20,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyXZLINYRBJCOWAX-HKBQPEDESA-N
XLogP4.90
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175217045
2-[[2-[4-(4-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175218185
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
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
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
methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
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-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
CID 155925214
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
2-[4-[3-[(3-methoxybenzoyl)amino]phenyl]triazol-1-yl]acetic acid
CID 155219854
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is XZLINYRBJCOWAX-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N6O4/c1-24-12-14-26(15-13-24)34(43)36-28-11-7-10-27(21-28)32-22-41(39-38-32)23-33(42)37-31(20-25-8-5-4-6-9-25)35(44)40(2)29-16-18-30(45-3)19-17-29/h4-19,21-22,31H,20,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.70 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155924653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).