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

C23H32F3N3O8S — CID 166170226

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

(6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170226) has the molecular formula C23H32F3N3O8S and a molecular weight of 567.58 g/mol. Its IUPAC name is (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170226
• Molecular Formula: C23H32F3N3O8S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.19
• IUPAC Name: (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C(O)C1CCS(=O)(=O)CC1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C23H32F3N3O8S/c24-23(25,26)37-11-17(30)15(9-14-1-6-27-19(14)32)28-20(33)16-10-22(4-5-22)12-29(16)21(34)18(31)13-2-7-38(35,36)8-3-13/h13-16,18,31H,1-12H2,(H,27,32)(H,28,33)/t14-,15-,16-,18?/m0/s1
• InChIKey: HHNYOJPVKYNILT-GXHPLKFQSA-N
• XLogP: -0.33
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170226) is (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C(O)C1CCS(=O)(=O)CC1)C(=O)COC(F)(F)F.

What is the InChIKey of (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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 HHNYOJPVKYNILT-GXHPLKFQSA-N. The full InChI is InChI=1S/C23H32F3N3O8S/c24-23(25,26)37-11-17(30)15(9-14-1-6-27-19(14)32)28-20(33)16-10-22(4-5-22)12-29(16)21(34)18(31)13-2-7-38(35,36)8-3-13/h13-16,18,31H,1-12H2,(H,27,32)(H,28,33)/t14-,15-,16-,18?/m0/s1.

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

(6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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 567.58 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[2-(1,1-dioxothian-4-yl)-2-hydroxyacetyl]-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 166170226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).