[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

C29H36F3N5O5S — CID 23648435

IUPAC[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]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](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C29H36F3N5O5S/c1-5-6-9-23(24(38)17-35-43(40,41)26-10-7-8-15-33-26)36-27(39)42-25(28(2,3)4)19-37-18-21(16-34-37)20-11-13-22(14-12-20)29(30,31)32/h7-8,10-16,18,23,25,35H,5-6,9,17,19H2,1-4H3,(H,36,39)/t23-,25+/m0/s1
InChIKeyGMHBWGMFTPGDOI-UKILVPOCSA-N
MW623.70 g/mol
LogP5.21
Rot. Bonds13

About [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 23648435) has the molecular formula C29H36F3N5O5S and a molecular weight of 623.70 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]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-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
PubChem CID23648435
Molecular FormulaC29H36F3N5O5S
Molecular Weight623.70 g/mol
Exact Mass623.24
IUPAC Name[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]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](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C29H36F3N5O5S/c1-5-6-9-23(24(38)17-35-43(40,41)26-10-7-8-15-33-26)36-27(39)42-25(28(2,3)4)19-37-18-21(16-34-37)20-11-13-22(14-12-20)29(30,31)32/h7-8,10-16,18,23,25,35H,5-6,9,17,19H2,1-4H3,(H,36,39)/t23-,25+/m0/s1
InChIKeyGMHBWGMFTPGDOI-UKILVPOCSA-N
XLogP5.21
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]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-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 23648435) is [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]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-[4-[4-(trifluoromethyl)phenyl]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-[4-[4-(trifluoromethyl)phenyl]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](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The InChIKey is GMHBWGMFTPGDOI-UKILVPOCSA-N. The full InChI is InChI=1S/C29H36F3N5O5S/c1-5-6-9-23(24(38)17-35-43(40,41)26-10-7-8-15-33-26)36-27(39)42-25(28(2,3)4)19-37-18-21(16-34-37)20-11-13-22(14-12-20)29(30,31)32/h7-8,10-16,18,23,25,35H,5-6,9,17,19H2,1-4H3,(H,36,39)/t23-,25+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 623.70 g/mol, XLogP of 5.21, 13 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-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 23648435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).