5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

C23H35N5O9 — CID 66920214

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1C(C)C
InChIInChI=1S/C23H35N5O9/c1-5-35-20(31)14-37-18-13-17(25-28(18)15(3)4)21(32)24-16(7-8-19(29)30)22(33)26-9-11-27(12-10-26)23(34)36-6-2/h13,15-16H,5-12,14H2,1-4H3,(H,24,32)(H,29,30)
InChIKeyWJVXSIRHFZEGCE-UHFFFAOYSA-N
MW525.56 g/mol
LogP0.67
Rot. Bonds12

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66920214) has the molecular formula C23H35N5O9 and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
PubChem CID66920214
Molecular FormulaC23H35N5O9
Molecular Weight525.56 g/mol
Exact Mass525.24
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1C(C)C
InChIInChI=1S/C23H35N5O9/c1-5-35-20(31)14-37-18-13-17(25-28(18)15(3)4)21(32)24-16(7-8-19(29)30)22(33)26-9-11-27(12-10-26)23(34)36-6-2/h13,15-16H,5-12,14H2,1-4H3,(H,24,32)(H,29,30)
InChIKeyWJVXSIRHFZEGCE-UHFFFAOYSA-N
XLogP0.67
TPSA169.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 50.67
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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
(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
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-carboxypropan-2-ylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920380
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
2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid
CID 66854483
(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-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855130
(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854956
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (CID 66920214) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1C(C)C.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is WJVXSIRHFZEGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O9/c1-5-35-20(31)14-37-18-13-17(25-28(18)15(3)4)21(32)24-16(7-8-19(29)30)22(33)26-9-11-27(12-10-26)23(34)36-6-2/h13,15-16H,5-12,14H2,1-4H3,(H,24,32)(H,29,30).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 525.56 g/mol, XLogP of 0.67, 12 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-(2-ethoxy-2-oxoethoxy)-1-propan-2-ylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66920214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).