(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid

C34H43F3N6O10 — CID 66855465

IUPAC(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)O)n(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C34H43F3N6O10/c1-5-51-32(50)41-17-15-40(16-18-41)30(47)23(12-13-28(45)53-33(2,3)4)38-29(46)24-19-27(52-20-26(44)42-14-6-7-25(42)31(48)49)43(39-24)22-10-8-21(9-11-22)34(35,36)37/h8-11,19,23,25H,5-7,12-18,20H2,1-4H3,(H,38,46)(H,48,49)/t23-,25-/m0/s1
InChIKeyPRLKPLNAICXLSR-ZCYQVOJMSA-N
MW752.74 g/mol
LogP2.87
Rot. Bonds12

About (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 66855465) has the molecular formula C34H43F3N6O10 and a molecular weight of 752.74 g/mol. Its IUPAC name is (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID66855465
Molecular FormulaC34H43F3N6O10
Molecular Weight752.74 g/mol
Exact Mass752.30
IUPAC Name(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)O)n(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C34H43F3N6O10/c1-5-51-32(50)41-17-15-40(16-18-41)30(47)23(12-13-28(45)53-33(2,3)4)38-29(46)24-19-27(52-20-26(44)42-14-6-7-25(42)31(48)49)43(39-24)22-10-8-21(9-11-22)34(35,36)37/h8-11,19,23,25H,5-7,12-18,20H2,1-4H3,(H,38,46)(H,48,49)/t23-,25-/m0/s1
InChIKeyPRLKPLNAICXLSR-ZCYQVOJMSA-N
XLogP2.87
TPSA189.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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)-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
(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
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 66855277
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
ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66854904
(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
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 66856952
5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate
CID 66855322
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid (CID 66855465) is (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)O)n(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PRLKPLNAICXLSR-ZCYQVOJMSA-N. The full InChI is InChI=1S/C34H43F3N6O10/c1-5-51-32(50)41-17-15-40(16-18-41)30(47)23(12-13-28(45)53-33(2,3)4)38-29(46)24-19-27(52-20-26(44)42-14-6-7-25(42)31(48)49)43(39-24)22-10-8-21(9-11-22)34(35,36)37/h8-11,19,23,25H,5-7,12-18,20H2,1-4H3,(H,38,46)(H,48,49)/t23-,25-/m0/s1.
What are the key properties of (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 752.74 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66855465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).