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

C22H29F6N3O6 — CID 166170032

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

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170032) has the molecular formula C22H29F6N3O6 and a molecular weight of 545.48 g/mol. Its IUPAC name is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170032
• Molecular Formula: C22H29F6N3O6
• Molecular Weight: 545.48 g/mol
• Exact Mass: 545.20
• IUPAC Name: (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: C[C@@H](C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H29F6N3O6/c1-11(21(23,24)25)6-15(32)19(36)31-10-20(3-4-20)8-14(31)18(35)30-13(7-12-2-5-29-17(12)34)16(33)9-37-22(26,27)28/h11-15,32H,2-10H2,1H3,(H,29,34)(H,30,35)/t11-,12-,13-,14-,15+/m0/s1
• InChIKey: HMQQYTUUZNYALL-YYFQZIEXSA-N
• XLogP: 1.43
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170032) is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

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

The canonical SMILES for (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is C[C@@H](C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C(F)(F)F.

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

The InChIKey is HMQQYTUUZNYALL-YYFQZIEXSA-N. The full InChI is InChI=1S/C22H29F6N3O6/c1-11(21(23,24)25)6-15(32)19(36)31-10-20(3-4-20)8-14(31)18(35)30-13(7-12-2-5-29-17(12)34)16(33)9-37-22(26,27)28/h11-15,32H,2-10H2,1H3,(H,29,34)(H,30,35)/t11-,12-,13-,14-,15+/m0/s1.

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

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 545.48 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2R,4S)-5,5,5-trifluoro-2-hydroxy-4-methylpentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166170032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).