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

C23H34F3N3O6 — CID 166170353

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

(6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170353) has the molecular formula C23H34F3N3O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170353
• Molecular Formula: C23H34F3N3O6
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.24
• IUPAC Name: (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: CC(C)(C)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
• InChI: InChI=1S/C23H34F3N3O6/c1-21(2,3)10-16(30)20(34)29-12-22(5-6-22)9-15(29)19(33)28-14(8-13-4-7-27-18(13)32)17(31)11-35-23(24,25)26/h13-16,30H,4-12H2,1-3H3,(H,27,32)(H,28,33)/t13-,14-,15-,16-/m0/s1
• InChIKey: LDEYKAVVINPECV-VGWMRTNUSA-N
• XLogP: 1.28
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170353) is (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

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

The canonical SMILES for (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is CC(C)(C)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.

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

The InChIKey is LDEYKAVVINPECV-VGWMRTNUSA-N. The full InChI is InChI=1S/C23H34F3N3O6/c1-21(2,3)10-16(30)20(34)29-12-22(5-6-22)9-15(29)19(33)28-14(8-13-4-7-27-18(13)32)17(31)11-35-23(24,25)26/h13-16,30H,4-12H2,1-3H3,(H,27,32)(H,28,33)/t13-,14-,15-,16-/m0/s1.

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

(6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166170353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).