(7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide

C23H34F3N3O6 — CID 166170516

About (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide

(7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide (PubChem CID 166170516) has the molecular formula C23H34F3N3O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 166170516
• Molecular Formula: C23H34F3N3O6
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.24
• IUPAC Name: (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
• SMILES: CC(C)C[C@@H](O)C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C23H34F3N3O6/c1-13(2)9-17(30)21(34)29-8-6-22(4-5-22)11-16(29)20(33)28-15(10-14-3-7-27-19(14)32)18(31)12-35-23(24,25)26/h13-17,30H,3-12H2,1-2H3,(H,27,32)(H,28,33)/t14-,15-,16-,17+/m0/s1
• InChIKey: QJKSNKCRNITSAB-LUKYLMHMSA-N
• XLogP: 1.28
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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 (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide (CID 166170516) is (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide is CC(C)C[C@@H](O)C(=O)N1CCC2(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 (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is QJKSNKCRNITSAB-LUKYLMHMSA-N. The full InChI is InChI=1S/C23H34F3N3O6/c1-13(2)9-17(30)21(34)29-8-6-22(4-5-22)11-16(29)20(33)28-15(10-14-3-7-27-19(14)32)18(31)12-35-23(24,25)26/h13-17,30H,3-12H2,1-2H3,(H,27,32)(H,28,33)/t14-,15-,16-,17+/m0/s1.

What are the key properties of (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

(7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 166170516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).