1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide

C25H35N5O5S — CID 175466720

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 175466720) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175466720
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCc1ccccc1S(C)(=O)=O)n1cc(C2CC2)nn1
• InChI: InChI=1S/C25H35N5O5S/c1-25(2,3)22(30-15-19(27-28-30)16-9-10-16)24(33)29-14-18(31)13-20(29)23(32)26-12-11-17-7-5-6-8-21(17)36(4,34)35/h5-8,15-16,18,20,22,31H,9-14H2,1-4H3,(H,26,32)/t18?,20?,22-/m1/s1
• InChIKey: ZPEDYYAEJPMVIZ-ZOGYUUGASA-N
• XLogP: 1.47
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 175466720) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCc1ccccc1S(C)(=O)=O)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPEDYYAEJPMVIZ-ZOGYUUGASA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-25(2,3)22(30-15-19(27-28-30)16-9-10-16)24(33)29-14-18(31)13-20(29)23(32)26-12-11-17-7-5-6-8-21(17)36(4,34)35/h5-8,15-16,18,20,22,31H,9-14H2,1-4H3,(H,26,32)/t18?,20?,22-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).