4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid

C32H38N4O6S — CID 66920222

IUPAC4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid
SMILESCC(C)(C)C(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCC(Sc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C32H38N4O6S/c1-32(2,3)27(37)21-42-28-20-26(34-36(28)22-10-6-4-7-11-22)30(40)33-25(14-15-29(38)39)31(41)35-18-16-24(17-19-35)43-23-12-8-5-9-13-23/h4-13,20,24-25H,14-19,21H2,1-3H3,(H,33,40)(H,38,39)
InChIKeyQFINLHNVMUOFTM-UHFFFAOYSA-N
MW606.75 g/mol
LogP4.61
Rot. Bonds12

About 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid

4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid (PubChem CID 66920222) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid
PubChem CID66920222
Molecular FormulaC32H38N4O6S
Molecular Weight606.75 g/mol
Exact Mass606.25
IUPAC Name4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid
SMILESCC(C)(C)C(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCC(Sc3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C32H38N4O6S/c1-32(2,3)27(37)21-42-28-20-26(34-36(28)22-10-6-4-7-11-22)30(40)33-25(14-15-29(38)39)31(41)35-18-16-24(17-19-35)43-23-12-8-5-9-13-23/h4-13,20,24-25H,14-19,21H2,1-3H3,(H,33,40)(H,38,39)
InChIKeyQFINLHNVMUOFTM-UHFFFAOYSA-N
XLogP4.61
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid 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

(4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920326
4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920110
(4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-[4-(3,3,3-trifluoropropoxycarbonyl)piperazin-1-yl]pentanoic acid
CID 66920014
tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
CID 66920033
(4S)-4-[[5-[2-(2-carboxypropan-2-ylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920380
4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
ethyl 4-[(2S)-3-amino-2-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66920322
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920225
(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66855478
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[2-oxo-2-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
CID 66855143

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid?
The IUPAC name of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid (CID 66920222) is 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid.
What is the SMILES notation for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid?
The canonical SMILES for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid is CC(C)(C)C(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCC(Sc3ccccc3)CC2)nn1-c1ccccc1.
What is the InChIKey of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid?
The InChIKey is QFINLHNVMUOFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-32(2,3)27(37)21-42-28-20-26(34-36(28)22-10-6-4-7-11-22)30(40)33-25(14-15-29(38)39)31(41)35-18-16-24(17-19-35)43-23-12-8-5-9-13-23/h4-13,20,24-25H,14-19,21H2,1-3H3,(H,33,40)(H,38,39).
What are the key properties of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid?
4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid has a molecular weight of 606.75 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 66920222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).