2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C29H30N6O4 — CID 175217045

IUPAC2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)cc1
InChIInChI=1S/C29H30N6O4/c1-20(36)30-23-11-7-10-22(17-23)27-18-35(33-32-27)19-28(37)31-26(16-21-8-5-4-6-9-21)29(38)34(2)24-12-14-25(39-3)15-13-24/h4-15,17-18,26H,16,19H2,1-3H3,(H,30,36)(H,31,37)
InChIKeyIADHMVZLXNSYBG-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.30
Rot. Bonds10

About 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 175217045) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID175217045
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)cc1
InChIInChI=1S/C29H30N6O4/c1-20(36)30-23-11-7-10-22(17-23)27-18-35(33-32-27)19-28(37)31-26(16-21-8-5-4-6-9-21)29(38)34(2)24-12-14-25(39-3)15-13-24/h4-15,17-18,26H,16,19H2,1-3H3,(H,30,36)(H,31,37)
InChIKeyIADHMVZLXNSYBG-UHFFFAOYSA-N
XLogP3.30
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-(4-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175218185
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-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
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
methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
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
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
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
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
(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 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 175217045) is 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)cc1.
What is the InChIKey of 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is IADHMVZLXNSYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-20(36)30-23-11-7-10-22(17-23)27-18-35(33-32-27)19-28(37)31-26(16-21-8-5-4-6-9-21)29(38)34(2)24-12-14-25(39-3)15-13-24/h4-15,17-18,26H,16,19H2,1-3H3,(H,30,36)(H,31,37).
What are the key properties of 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 526.60 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 175217045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).