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

C26H38F3N3O3 — CID 66590457

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

[(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (PubChem CID 66590457) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 66590457
• Molecular Formula: C26H38F3N3O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.29
• IUPAC Name: [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H38F3N3O3/c1-16(2)11-22(32(24(34)35)25(3,4)5)23(33)30-21-10-9-18-14-31(15-20(18)21)13-17-7-6-8-19(12-17)26(27,28)29/h6-8,12,16,18,20-22H,9-11,13-15H2,1-5H3,(H,30,33)(H,34,35)/t18-,20+,21+,22-/m1/s1
• InChIKey: NQPYXPIOCMJRCN-RYFAJOAYSA-N
• XLogP: 5.23
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (CID 66590457) is [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.

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

The canonical SMILES for [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is CC(C)C[C@H](C(=O)N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21)N(C(=O)O)C(C)(C)C.

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

The InChIKey is NQPYXPIOCMJRCN-RYFAJOAYSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-16(2)11-22(32(24(34)35)25(3,4)5)23(33)30-21-10-9-18-14-31(15-20(18)21)13-17-7-6-8-19(12-17)26(27,28)29/h6-8,12,16,18,20-22H,9-11,13-15H2,1-5H3,(H,30,33)(H,34,35)/t18-,20+,21+,22-/m1/s1.

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

[(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 497.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66590457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).