(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

C29H36F3N5O8 — CID 66920014

IUPAC(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
SMILESCC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC(F)(F)F)CC2)nn1-c1ccccc1
InChIInChI=1S/C29H36F3N5O8/c1-28(2,3)22(38)18-45-23-17-21(34-37(23)19-7-5-4-6-8-19)25(41)33-20(9-10-24(39)40)26(42)35-12-14-36(15-13-35)27(43)44-16-11-29(30,31)32/h4-8,17,20H,9-16,18H2,1-3H3,(H,33,41)(H,39,40)/t20-/m0/s1
InChIKeyMCNLXEOHUYXBAF-FQEVSTJZSA-N
MW639.63 g/mol
LogP3.06
Rot. Bonds12

About (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

(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 (PubChem CID 66920014) has the molecular formula C29H36F3N5O8 and a molecular weight of 639.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66920014
Molecular FormulaC29H36F3N5O8
Molecular Weight639.63 g/mol
Exact Mass639.25
IUPAC Name(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
SMILESCC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC(F)(F)F)CC2)nn1-c1ccccc1
InChIInChI=1S/C29H36F3N5O8/c1-28(2,3)22(38)18-45-23-17-21(34-37(23)19-7-5-4-6-8-19)25(41)33-20(9-10-24(39)40)26(42)35-12-14-36(15-13-35)27(43)44-16-11-29(30,31)32/h4-8,17,20H,9-16,18H2,1-3H3,(H,33,41)(H,39,40)/t20-/m0/s1
InChIKeyMCNLXEOHUYXBAF-FQEVSTJZSA-N
XLogP3.06
TPSA160.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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
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-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid
CID 66920222
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
(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-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
CID 66920033
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC(F)(F)F)CC2)nn1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MCNLXEOHUYXBAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36F3N5O8/c1-28(2,3)22(38)18-45-23-17-21(34-37(23)19-7-5-4-6-8-19)25(41)33-20(9-10-24(39)40)26(42)35-12-14-36(15-13-35)27(43)44-16-11-29(30,31)32/h4-8,17,20H,9-16,18H2,1-3H3,(H,33,41)(H,39,40)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.63 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66920014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).