(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide

C26H38F3N5O5S — CID 11882599

IUPAC(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)/t16-,19-,21-,22-/m0/s1
InChIKeyDBPUEMVOQYHREZ-PWZKMPOXSA-N
MW589.68 g/mol
LogP1.89
Rot. Bonds10

About (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide (PubChem CID 11882599) has the molecular formula C26H38F3N5O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
PubChem CID11882599
Molecular FormulaC26H38F3N5O5S
Molecular Weight589.68 g/mol
Exact Mass589.25
IUPAC Name(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)/t16-,19-,21-,22-/m0/s1
InChIKeyDBPUEMVOQYHREZ-PWZKMPOXSA-N
XLogP1.89
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide (CID 11882599) is (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide is CN[C@@H](C)C(=O)N1CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The InChIKey is DBPUEMVOQYHREZ-PWZKMPOXSA-N. The full InChI is InChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)/t16-,19-,21-,22-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide has a molecular weight of 589.68 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide is sourced from PubChem (CID 11882599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).