(3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H30F3N3O6 — CID 166170395

About (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166170395) has the molecular formula C25H30F3N3O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166170395
• Molecular Formula: C25H30F3N3O6
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.21
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](O)c1ccccc1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C25H30F3N3O6/c26-25(27,28)37-13-19(32)18(11-15-9-10-29-22(15)34)30-23(35)20-17-8-4-7-16(17)12-31(20)24(36)21(33)14-5-2-1-3-6-14/h1-3,5-6,15-18,20-21,33H,4,7-13H2,(H,29,34)(H,30,35)/t15-,16-,17-,18-,20-,21-/m0/s1
• InChIKey: OVGOGZNHHSJBMG-ZKHIMWLXSA-N
• XLogP: 1.46
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166170395) is (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](O)c1ccccc1)C(=O)COC(F)(F)F.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is OVGOGZNHHSJBMG-ZKHIMWLXSA-N. The full InChI is InChI=1S/C25H30F3N3O6/c26-25(27,28)37-13-19(32)18(11-15-9-10-29-22(15)34)30-23(35)20-17-8-4-7-16(17)12-31(20)24(36)21(33)14-5-2-1-3-6-14/h1-3,5-6,15-18,20-21,33H,4,7-13H2,(H,29,34)(H,30,35)/t15-,16-,17-,18-,20-,21-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166170395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).