[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

C23H32F3N5O5S — CID 23648433

IUPAC[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C23H32F3N5O5S/c1-5-6-9-16(17(32)14-28-37(34,35)20-10-7-8-12-27-20)29-21(33)36-19(22(2,3)4)15-31-13-11-18(30-31)23(24,25)26/h7-8,10-13,16,19,28H,5-6,9,14-15H2,1-4H3,(H,29,33)/t16-,19+/m0/s1
InChIKeyZPQUDRGVSRMTTR-QFBILLFUSA-N
MW547.60 g/mol
LogP3.54
Rot. Bonds12

About [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 23648433) has the molecular formula C23H32F3N5O5S and a molecular weight of 547.60 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
PubChem CID23648433
Molecular FormulaC23H32F3N5O5S
Molecular Weight547.60 g/mol
Exact Mass547.21
IUPAC Name[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C23H32F3N5O5S/c1-5-6-9-16(17(32)14-28-37(34,35)20-10-7-8-12-27-20)29-21(33)36-19(22(2,3)4)15-31-13-11-18(30-31)23(24,25)26/h7-8,10-13,16,19,28H,5-6,9,14-15H2,1-4H3,(H,29,33)/t16-,19+/m0/s1
InChIKeyZPQUDRGVSRMTTR-QFBILLFUSA-N
XLogP3.54
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 23648433) is [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The InChIKey is ZPQUDRGVSRMTTR-QFBILLFUSA-N. The full InChI is InChI=1S/C23H32F3N5O5S/c1-5-6-9-16(17(32)14-28-37(34,35)20-10-7-8-12-27-20)29-21(33)36-19(22(2,3)4)15-31-13-11-18(30-31)23(24,25)26/h7-8,10-13,16,19,28H,5-6,9,14-15H2,1-4H3,(H,29,33)/t16-,19+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 547.60 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 23648433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).