(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide

C23H35N5O6S — CID 163386823

About (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163386823) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163386823
• Molecular Formula: C23H35N5O6S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1CS(=O)(=O)C12CCOCC2)n1cc(C2CC2)nn1
• InChI: InChI=1S/C23H35N5O6S/c1-22(2,3)19(28-12-16(25-26-28)14-4-5-14)21(31)27-11-15(29)10-17(27)20(30)24-18-13-35(32,33)23(18)6-8-34-9-7-23/h12,14-15,17-19,29H,4-11,13H2,1-3H3,(H,24,30)/t15-,17+,18?,19+/m1/s1
• InChIKey: JVHHMOUPAMGMFF-MIWUPHERSA-N
• XLogP: 0.17
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 163386823) is (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1CS(=O)(=O)C12CCOCC2)n1cc(C2CC2)nn1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JVHHMOUPAMGMFF-MIWUPHERSA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-22(2,3)19(28-12-16(25-26-28)14-4-5-14)21(31)27-11-15(29)10-17(27)20(30)24-18-13-35(32,33)23(18)6-8-34-9-7-23/h12,14-15,17-19,29H,4-11,13H2,1-3H3,(H,24,30)/t15-,17+,18?,19+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163386823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).