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

C28H37F3N6O8 — CID 66920322

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CN)NC(=O)c2cc(OCC(=O)C(C)(C)C)n(-c3ccccc3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N6O6.C2HF3O2/c1-5-37-25(36)31-13-11-30(12-14-31)24(35)20(16-27)28-23(34)19-15-22(38-17-21(33)26(2,3)4)32(29-19)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-10,15,20H,5,11-14,16-17,27H2,1-4H3,(H,28,34);(H,6,7)/t20-;/m0./s1
InChIKeyDWRVVPDKOXGEAG-BDQAORGHSA-N
MW642.63 g/mol
LogP1.86
Rot. Bonds9

About 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

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 (PubChem CID 66920322) has the molecular formula C28H37F3N6O8 and a molecular weight of 642.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID66920322
Molecular FormulaC28H37F3N6O8
Molecular Weight642.63 g/mol
Exact Mass642.26
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CN)NC(=O)c2cc(OCC(=O)C(C)(C)C)n(-c3ccccc3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N6O6.C2HF3O2/c1-5-37-25(36)31-13-11-30(12-14-31)24(35)20(16-27)28-23(34)19-15-22(38-17-21(33)26(2,3)4)32(29-19)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-10,15,20H,5,11-14,16-17,27H2,1-4H3,(H,28,34);(H,6,7)/t20-;/m0./s1
InChIKeyDWRVVPDKOXGEAG-BDQAORGHSA-N
XLogP1.86
TPSA186.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.63
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920110
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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
CID 66920033
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
(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)-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-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylsulfanylpiperidin-1-yl)pentanoic acid
CID 66920222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=O)[C@H](CN)NC(=O)c2cc(OCC(=O)C(C)(C)C)n(-c3ccccc3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DWRVVPDKOXGEAG-BDQAORGHSA-N. The full InChI is InChI=1S/C26H36N6O6.C2HF3O2/c1-5-37-25(36)31-13-11-30(12-14-31)24(35)20(16-27)28-23(34)19-15-22(38-17-21(33)26(2,3)4)32(29-19)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-10,15,20H,5,11-14,16-17,27H2,1-4H3,(H,28,34);(H,6,7)/t20-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 642.63 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66920322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).