3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid

C32H34N4O6 — CID 24968046

IUPAC3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(=O)N(CC(=O)Nc2nn(-c3ccccc3)cc2-c2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C32H34N4O6/c1-21(2)35(32(40)25(18-30(38)39)23-15-16-27(41-3)28(17-23)42-4)20-29(37)33-31-26(22-11-7-5-8-12-22)19-36(34-31)24-13-9-6-10-14-24/h5-17,19,21,25H,18,20H2,1-4H3,(H,38,39)(H,33,34,37)
InChIKeyDUGGGXUNNAETJF-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.99
Rot. Bonds12

About 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid

3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 24968046) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid
PubChem CID24968046
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(=O)N(CC(=O)Nc2nn(-c3ccccc3)cc2-c2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C32H34N4O6/c1-21(2)35(32(40)25(18-30(38)39)23-15-16-27(41-3)28(17-23)42-4)20-29(37)33-31-26(22-11-7-5-8-12-22)19-36(34-31)24-13-9-6-10-14-24/h5-17,19,21,25H,18,20H2,1-4H3,(H,38,39)(H,33,34,37)
InChIKeyDUGGGXUNNAETJF-UHFFFAOYSA-N
XLogP4.99
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid (CID 24968046) is 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid is COc1ccc(C(CC(=O)O)C(=O)N(CC(=O)Nc2nn(-c3ccccc3)cc2-c2ccccc2)C(C)C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is DUGGGXUNNAETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-21(2)35(32(40)25(18-30(38)39)23-15-16-27(41-3)28(17-23)42-4)20-29(37)33-31-26(22-11-7-5-8-12-22)19-36(34-31)24-13-9-6-10-14-24/h5-17,19,21,25H,18,20H2,1-4H3,(H,38,39)(H,33,34,37).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid?
3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 570.65 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[[2-[(1,4-diphenylpyrazol-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 24968046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).