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

C29H38F3N5O5S — CID 71164616

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

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 71164616) has the molecular formula C29H38F3N5O5S and a molecular weight of 625.71 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
• PubChem CID: 71164616
• Molecular Formula: C29H38F3N5O5S
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.25
• IUPAC Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)CNS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C29H38F3N5O5S/c1-5-6-9-23(24(38)18-34-43(40,41)26-10-7-8-16-33-26)35-27(39)42-25(28(2,3)4)19-37-17-15-22(36-37)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23-25,34,38H,5-6,9,18-19H2,1-4H3,(H,35,39)/t23-,24-,25+/m0/s1
• InChIKey: DEJVKKZMACWYFY-CCDWMCETSA-N
• XLogP: 5.00
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?

The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 71164616) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?

The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)CNS(=O)(=O)c1ccccn1.

What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?

The InChIKey is DEJVKKZMACWYFY-CCDWMCETSA-N. The full InChI is InChI=1S/C29H38F3N5O5S/c1-5-6-9-23(24(38)18-34-43(40,41)26-10-7-8-16-33-26)35-27(39)42-25(28(2,3)4)19-37-17-15-22(36-37)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23-25,34,38H,5-6,9,18-19H2,1-4H3,(H,35,39)/t23-,24-,25+/m0/s1.

What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 625.71 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 71164616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).