(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide

C23H38F3N5O6S — CID 175228402

IUPAC(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H38F3N5O6S/c1-12(2)17(30-38(36,37)23(24,25)26)21(35)31-9-7-14(22(3,4)5)11-16(31)20(34)29-15(18(27)32)10-13-6-8-28-19(13)33/h12-17,30H,6-11H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)/t13-,14+,15?,16-,17?/m0/s1
InChIKeyKKWRRMRMNYALEJ-YKDOHLLJSA-N
MW569.65 g/mol
LogP0.60
Rot. Bonds9

About (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide

(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide (PubChem CID 175228402) has the molecular formula C23H38F3N5O6S and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
PubChem CID175228402
Molecular FormulaC23H38F3N5O6S
Molecular Weight569.65 g/mol
Exact Mass569.25
IUPAC Name(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H38F3N5O6S/c1-12(2)17(30-38(36,37)23(24,25)26)21(35)31-9-7-14(22(3,4)5)11-16(31)20(34)29-15(18(27)32)10-13-6-8-28-19(13)33/h12-17,30H,6-11H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)/t13-,14+,15?,16-,17?/m0/s1
InChIKeyKKWRRMRMNYALEJ-YKDOHLLJSA-N
XLogP0.60
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
CID 177280035
(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide
CID 166170202
(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
CID 175228406
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
(2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide
CID 177280036
(2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide
CID 162442801
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162442847
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;methane;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate;pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 165007991
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175883803
(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466498

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide (CID 175228402) is (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide is CC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O.
What is the InChIKey of (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The InChIKey is KKWRRMRMNYALEJ-YKDOHLLJSA-N. The full InChI is InChI=1S/C23H38F3N5O6S/c1-12(2)17(30-38(36,37)23(24,25)26)21(35)31-9-7-14(22(3,4)5)11-16(31)20(34)29-15(18(27)32)10-13-6-8-28-19(13)33/h12-17,30H,6-11H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)/t13-,14+,15?,16-,17?/m0/s1.
What are the key properties of (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 175228402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).