5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

C27H35N5O9 — CID 66920299

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CCOc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H35N5O9/c1-3-39-24(35)12-17-41-22-18-21(29-32(22)19-8-6-5-7-9-19)25(36)28-20(10-11-23(33)34)26(37)30-13-15-31(16-14-30)27(38)40-4-2/h5-9,18,20H,3-4,10-17H2,1-2H3,(H,28,36)(H,33,34)
InChIKeyPBVOEVKOXSOSNV-UHFFFAOYSA-N
MW573.60 g/mol
LogP1.47
Rot. Bonds13

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66920299) has the molecular formula C27H35N5O9 and a molecular weight of 573.60 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
PubChem CID66920299
Molecular FormulaC27H35N5O9
Molecular Weight573.60 g/mol
Exact Mass573.24
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CCOc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H35N5O9/c1-3-39-24(35)12-17-41-22-18-21(29-32(22)19-8-6-5-7-9-19)25(36)28-20(10-11-23(33)34)26(37)30-13-15-31(16-14-30)27(38)40-4-2/h5-9,18,20H,3-4,10-17H2,1-2H3,(H,28,36)(H,33,34)
InChIKeyPBVOEVKOXSOSNV-UHFFFAOYSA-N
XLogP1.47
TPSA169.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920102
(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
(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
(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
(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
(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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66855085
(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
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 66855049
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920214

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (CID 66920299) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)CCOc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is PBVOEVKOXSOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O9/c1-3-39-24(35)12-17-41-22-18-21(29-32(22)19-8-6-5-7-9-19)25(36)28-20(10-11-23(33)34)26(37)30-13-15-31(16-14-30)27(38)40-4-2/h5-9,18,20H,3-4,10-17H2,1-2H3,(H,28,36)(H,33,34).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 573.60 g/mol, XLogP of 1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66920299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).