[2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid

C27H40F3N3O5S — CID 66999719

About [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid

[2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid (PubChem CID 66999719) has the molecular formula C27H40F3N3O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid
• PubChem CID: 66999719
• Molecular Formula: C27H40F3N3O5S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.26
• IUPAC Name: [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)CC(CN[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21)C(=O)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C27H40F3N3O5S/c1-25(2,3)13-18(23(34)33(24(35)36)26(4,5)6)14-31-22-12-7-17-15-32(16-21(17)22)39(37,38)20-10-8-19(9-11-20)27(28,29)30/h8-11,17-18,21-22,31H,7,12-16H2,1-6H3,(H,35,36)/t17-,18?,21+,22+/m1/s1
• InChIKey: PMNFLPXOXBQPNX-VDQTZTKWSA-N
• XLogP: 5.05
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid?

The IUPAC name of [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid (CID 66999719) is [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid.

What is the SMILES notation for [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid?

The canonical SMILES for [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid is CC(C)(C)CC(CN[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21)C(=O)N(C(=O)O)C(C)(C)C.

What is the InChIKey of [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid?

The InChIKey is PMNFLPXOXBQPNX-VDQTZTKWSA-N. The full InChI is InChI=1S/C27H40F3N3O5S/c1-25(2,3)13-18(23(34)33(24(35)36)26(4,5)6)14-31-22-12-7-17-15-32(16-21(17)22)39(37,38)20-10-8-19(9-11-20)27(28,29)30/h8-11,17-18,21-22,31H,7,12-16H2,1-6H3,(H,35,36)/t17-,18?,21+,22+/m1/s1.

What are the key properties of [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid?

[2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid has a molecular weight of 575.69 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4,4-dimethylpentanoyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66999719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).