[(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid

C26H38F3N3O3 — CID 66590286

About [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid

[(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid (PubChem CID 66590286) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid
• PubChem CID: 66590286
• Molecular Formula: C26H38F3N3O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.29
• IUPAC Name: [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic 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(CC(C)C)C(=O)O
• InChI: InChI=1S/C26H38F3N3O3/c1-16(2)10-23(32(25(34)35)12-17(3)4)24(33)30-22-9-8-19-14-31(15-21(19)22)13-18-6-5-7-20(11-18)26(27,28)29/h5-7,11,16-17,19,21-23H,8-10,12-15H2,1-4H3,(H,30,33)(H,34,35)/t19-,21+,22+,23-/m0/s1
• InChIKey: PDWLIICJNDJCTQ-IZBOUPIGSA-N
• XLogP: 5.08
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid?

The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid (CID 66590286) is [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid.

What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid?

The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic 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(CC(C)C)C(=O)O.

What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid?

The InChIKey is PDWLIICJNDJCTQ-IZBOUPIGSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-16(2)10-23(32(25(34)35)12-17(3)4)24(33)30-22-9-8-19-14-31(15-21(19)22)13-18-6-5-7-20(11-18)26(27,28)29/h5-7,11,16-17,19,21-23H,8-10,12-15H2,1-4H3,(H,30,33)(H,34,35)/t19-,21+,22+,23-/m0/s1.

What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid?

[(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid has a molecular weight of 497.60 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aS,4R,6aR)-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]-(2-methylpropyl)carbamic acid is sourced from PubChem (CID 66590286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).