[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

C26H39F3N5O5S+ — CID 11882598

IUPAC[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][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)/p+1/t16-,19-,21-,22-/m0/s1
InChIKeyDBPUEMVOQYHREZ-PWZKMPOXSA-O
MW590.69 g/mol
LogP0.87
Rot. Bonds10

About [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (PubChem CID 11882598) has the molecular formula C26H39F3N5O5S+ and a molecular weight of 590.69 g/mol. Its IUPAC name is [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
PubChem CID11882598
Molecular FormulaC26H39F3N5O5S+
Molecular Weight590.69 g/mol
Exact Mass590.26
IUPAC Name[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][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)/p+1/t16-,19-,21-,22-/m0/s1
InChIKeyDBPUEMVOQYHREZ-PWZKMPOXSA-O
XLogP0.87
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (CID 11882598) is [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is C[NH2+][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)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is DBPUEMVOQYHREZ-PWZKMPOXSA-O. 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)/p+1/t16-,19-,21-,22-/m0/s1.
What are the key properties of [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 590.69 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 11882598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).