tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate

C25H36F3N3O5S — CID 91135527

About tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate

tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate (PubChem CID 91135527) has the molecular formula C25H36F3N3O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate
• PubChem CID: 91135527
• Molecular Formula: C25H36F3N3O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.23
• IUPAC Name: tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate
• SMILES: CC(C)[C@@H](CC(=O)NC1CCC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36F3N3O5S/c1-15(2)21(30-23(33)36-24(3,4)5)12-22(32)29-20-10-9-16-13-31(14-19(16)20)37(34,35)18-8-6-7-17(11-18)25(26,27)28/h6-8,11,15-16,19-21H,9-10,12-14H2,1-5H3,(H,29,32)(H,30,33)/t16?,19?,20?,21-/m1/s1
• InChIKey: NWDZSHWLBWVURT-DPJLOUMZSA-N
• XLogP: 4.16
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate (CID 91135527) is tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate is CC(C)[C@@H](CC(=O)NC1CCC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC21)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate?

The InChIKey is NWDZSHWLBWVURT-DPJLOUMZSA-N. The full InChI is InChI=1S/C25H36F3N3O5S/c1-15(2)21(30-23(33)36-24(3,4)5)12-22(32)29-20-10-9-16-13-31(14-19(16)20)37(34,35)18-8-6-7-17(11-18)25(26,27)28/h6-8,11,15-16,19-21H,9-10,12-14H2,1-5H3,(H,29,32)(H,30,33)/t16?,19?,20?,21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate?

tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate has a molecular weight of 547.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 91135527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).