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

C23H36F3N5O5S — CID 162396440

IUPAC(2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H36F3N5O5S/c1-13(2)18(30-37(35,36)23(24,25)26)21(34)31-9-7-15(22(3,4)5)11-17(31)20(33)29-16(12-27)10-14-6-8-28-19(14)32/h13-18,30H,6-11H2,1-5H3,(H,28,32)(H,29,33)/t14-,15+,16-,17+,18-/m0/s1
InChIKeyAMFUHIPJZKDLBX-RZFLPCETSA-N
MW551.63 g/mol
LogP1.64
Rot. Bonds8

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

(2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide (PubChem CID 162396440) has the molecular formula C23H36F3N5O5S and a molecular weight of 551.63 g/mol. Its IUPAC name is (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
PubChem CID162396440
Molecular FormulaC23H36F3N5O5S
Molecular Weight551.63 g/mol
Exact Mass551.24
IUPAC Name(2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H36F3N5O5S/c1-13(2)18(30-37(35,36)23(24,25)26)21(34)31-9-7-15(22(3,4)5)11-17(31)20(33)29-16(12-27)10-14-6-8-28-19(14)32/h13-18,30H,6-11H2,1-5H3,(H,28,32)(H,29,33)/t14-,15+,16-,17+,18-/m0/s1
InChIKeyAMFUHIPJZKDLBX-RZFLPCETSA-N
XLogP1.64
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide (CID 162396440) is (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide is CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
The InChIKey is AMFUHIPJZKDLBX-RZFLPCETSA-N. The full InChI is InChI=1S/C23H36F3N5O5S/c1-13(2)18(30-37(35,36)23(24,25)26)21(34)31-9-7-15(22(3,4)5)11-17(31)20(33)29-16(12-27)10-14-6-8-28-19(14)32/h13-18,30H,6-11H2,1-5H3,(H,28,32)(H,29,33)/t14-,15+,16-,17+,18-/m0/s1.
What are the key properties of (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide?
(2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 162396440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).