4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid

C24H27N5O8 — CID 59430164

IUPAC4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C24H27N5O8/c1-34-18-6-5-14(9-16(18)27-22(31)13-25-21(30)7-8-23(32)33)17-12-26-28-29(17)15-10-19(35-2)24(37-4)20(11-15)36-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,25,30)(H,27,31)(H,32,33)
InChIKeyNTZYVAWNZKKMLL-UHFFFAOYSA-N
MW513.51 g/mol
LogP1.89
Rot. Bonds12

About 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 59430164) has the molecular formula C24H27N5O8 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID59430164
Molecular FormulaC24H27N5O8
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C24H27N5O8/c1-34-18-6-5-14(9-16(18)27-22(31)13-25-21(30)7-8-23(32)33)17-12-26-28-29(17)15-10-19(35-2)24(37-4)20(11-15)36-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,25,30)(H,27,31)(H,32,33)
InChIKeyNTZYVAWNZKKMLL-UHFFFAOYSA-N
XLogP1.89
TPSA163.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
2-amino-N-[5-[3-(3-hydroxy-4,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenyl]acetamide
CID 71218480
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]propanamide
CID 25030486
4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 58712063
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 87103521
[3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58066511
N-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-2-oxoethyl]butanamide
CID 59430200
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 59430247
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037
5-(4-nitrosophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 88580137

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 59430164) is 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is NTZYVAWNZKKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O8/c1-34-18-6-5-14(9-16(18)27-22(31)13-25-21(30)7-8-23(32)33)17-12-26-28-29(17)15-10-19(35-2)24(37-4)20(11-15)36-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,25,30)(H,27,31)(H,32,33).
What are the key properties of 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 513.51 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59430164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).