5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid

C32H40F3N7O9 — CID 68795085

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)C(=O)N3CCCC3C(=O)NCC(F)(F)F)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H40F3N7O9/c1-3-50-31(49)40-16-14-39(15-17-40)30(48)22(11-12-26(43)44)37-27(45)23-18-25(42(38-23)21-8-5-4-6-9-21)51-20(2)29(47)41-13-7-10-24(41)28(46)36-19-32(33,34)35/h4-6,8-9,18,20,22,24H,3,7,10-17,19H2,1-2H3,(H,36,46)(H,37,45)(H,43,44)
InChIKeyVHPUFSGWKBASAH-UHFFFAOYSA-N
MW723.71 g/mol
LogP1.57
Rot. Bonds13

About 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 68795085) has the molecular formula C32H40F3N7O9 and a molecular weight of 723.71 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID68795085
Molecular FormulaC32H40F3N7O9
Molecular Weight723.71 g/mol
Exact Mass723.28
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)C(=O)N3CCCC3C(=O)NCC(F)(F)F)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H40F3N7O9/c1-3-50-31(49)40-16-14-39(15-17-40)30(48)22(11-12-26(43)44)37-27(45)23-18-25(42(38-23)21-8-5-4-6-9-21)51-20(2)29(47)41-13-7-10-24(41)28(46)36-19-32(33,34)35/h4-6,8-9,18,20,22,24H,3,7,10-17,19H2,1-2H3,(H,36,46)(H,37,45)(H,43,44)
InChIKeyVHPUFSGWKBASAH-UHFFFAOYSA-N
XLogP1.57
TPSA192.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.71
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(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
4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854810
(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
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854927
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
4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855661
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 66854919
(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-[(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
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
ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855470

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid (CID 68795085) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)C(=O)N3CCCC3C(=O)NCC(F)(F)F)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is VHPUFSGWKBASAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O9/c1-3-50-31(49)40-16-14-39(15-17-40)30(48)22(11-12-26(43)44)37-27(45)23-18-25(42(38-23)21-8-5-4-6-9-21)51-20(2)29(47)41-13-7-10-24(41)28(46)36-19-32(33,34)35/h4-6,8-9,18,20,22,24H,3,7,10-17,19H2,1-2H3,(H,36,46)(H,37,45)(H,43,44).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 723.71 g/mol, XLogP of 1.57, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[1-oxo-1-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).