2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

C22H26F9N3O6 — CID 167333811

About 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 167333811) has the molecular formula C22H26F9N3O6 and a molecular weight of 599.45 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 167333811
• Molecular Formula: C22H26F9N3O6
• Molecular Weight: 599.45 g/mol
• Exact Mass: 599.17
• IUPAC Name: 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: NC(=O)C1CC2(CC2[C@H](C[C@H]2CCNC2=O)C(=O)COC(F)(F)F)CN1C(=O)[C@@H](O)CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H26F9N3O6/c23-20(24,25)15(21(26,27)28)4-13(35)18(39)34-8-19(6-12(34)16(32)37)5-11(19)10(3-9-1-2-33-17(9)38)14(36)7-40-22(29,30)31/h9-13,15,35H,1-8H2,(H2,32,37)(H,33,38)/t9-,10+,11?,12?,13+,19?/m1/s1
• InChIKey: BJGAYADFTXLXKR-HALRWHPTSA-N
• XLogP: 1.82
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.45
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 167333811) is 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is NC(=O)C1CC2(CC2[C@H](C[C@H]2CCNC2=O)C(=O)COC(F)(F)F)CN1C(=O)[C@@H](O)CC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is BJGAYADFTXLXKR-HALRWHPTSA-N. The full InChI is InChI=1S/C22H26F9N3O6/c23-20(24,25)15(21(26,27)28)4-13(35)18(39)34-8-19(6-12(34)16(32)37)5-11(19)10(3-9-1-2-33-17(9)38)14(36)7-40-22(29,30)31/h9-13,15,35H,1-8H2,(H2,32,37)(H,33,38)/t9-,10+,11?,12?,13+,19?/m1/s1.

What are the key properties of 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 599.45 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 167333811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).