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

C26H36F3N3O3 — CID 66590148

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

[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid (PubChem CID 66590148) has the molecular formula C26H36F3N3O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid
• PubChem CID: 66590148
• Molecular Formula: C26H36F3N3O3
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.27
• IUPAC Name: [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid
• SMILES: CCC[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)N(C(=O)O)C1CCCC1
• InChI: InChI=1S/C26H36F3N3O3/c1-2-5-23(32(25(34)35)20-6-3-4-7-20)24(33)30-22-13-10-18-15-31(16-21(18)22)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-23H,2-7,10,13-16H2,1H3,(H,30,33)(H,34,35)/t18-,21+,22+,23+/m1/s1
• InChIKey: XCBYLWCYIZMFOY-PVSGBFIBSA-N
• XLogP: 5.12
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid (CID 66590148) is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid is CCC[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)N(C(=O)O)C1CCCC1.

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

The InChIKey is XCBYLWCYIZMFOY-PVSGBFIBSA-N. The full InChI is InChI=1S/C26H36F3N3O3/c1-2-5-23(32(25(34)35)20-6-3-4-7-20)24(33)30-22-13-10-18-15-31(16-21(18)22)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-23H,2-7,10,13-16H2,1H3,(H,30,33)(H,34,35)/t18-,21+,22+,23+/m1/s1.

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

[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid has a molecular weight of 495.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid is sourced from PubChem (CID 66590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).