tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate

C27H39F3N4O6S — CID 54565111

IUPACtert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H39F3N4O6S/c1-26(2,3)40-25(37)32-14-11-20(12-15-32)17-34(41(38,39)18-27(28,29)30)22(16-19-8-5-4-6-9-19)24(36)33-13-7-10-21(33)23(31)35/h4-6,8-9,20-22H,7,10-18H2,1-3H3,(H2,31,35)/t21-,22+/m0/s1
InChIKeyZTGPSWPBTKAGHP-FCHUYYIVSA-N
MW604.69 g/mol
LogP2.92
Rot. Bonds9

About tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 54565111) has the molecular formula C27H39F3N4O6S and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID54565111
Molecular FormulaC27H39F3N4O6S
Molecular Weight604.69 g/mol
Exact Mass604.25
IUPAC Nametert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H39F3N4O6S/c1-26(2,3)40-25(37)32-14-11-20(12-15-32)17-34(41(38,39)18-27(28,29)30)22(16-19-8-5-4-6-9-19)24(36)33-13-7-10-21(33)23(31)35/h4-6,8-9,20-22H,7,10-18H2,1-3H3,(H2,31,35)/t21-,22+/m0/s1
InChIKeyZTGPSWPBTKAGHP-FCHUYYIVSA-N
XLogP2.92
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70051876
(2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335063
[4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate
CID 67747737
[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate
CID 173335052
[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
CID 173335142
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043
1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 77389350
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 11316930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate (CID 54565111) is tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZTGPSWPBTKAGHP-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H39F3N4O6S/c1-26(2,3)40-25(37)32-14-11-20(12-15-32)17-34(41(38,39)18-27(28,29)30)22(16-19-8-5-4-6-9-19)24(36)33-13-7-10-21(33)23(31)35/h4-6,8-9,20-22H,7,10-18H2,1-3H3,(H2,31,35)/t21-,22+/m0/s1.
What are the key properties of tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54565111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).