1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide

C28H36N6O3S — CID 169068957

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 169068957) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 169068957
• Molecular Formula: C28H36N6O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.26
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC(Cc1ccccc1)Cc1cscn1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C28H36N6O3S/c1-28(2,3)25(34-15-23(31-32-34)19-9-10-19)27(37)33-14-22(35)13-24(33)26(36)30-20(12-21-16-38-17-29-21)11-18-7-5-4-6-8-18/h4-8,15-17,19-20,22,24-25,35H,9-14H2,1-3H3,(H,30,36)/t20?,22?,24?,25-/m1/s1
• InChIKey: RKUQEYPRVVPSHD-KABQRDLQSA-N
• XLogP: 3.13
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.13
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-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide (CID 169068957) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC(Cc1ccccc1)Cc1cscn1)n1cc(C2CC2)nn1.

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

The InChIKey is RKUQEYPRVVPSHD-KABQRDLQSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-28(2,3)25(34-15-23(31-32-34)19-9-10-19)27(37)33-14-22(35)13-24(33)26(36)30-20(12-21-16-38-17-29-21)11-18-7-5-4-6-8-18/h4-8,15-17,19-20,22,24-25,35H,9-14H2,1-3H3,(H,30,36)/t20?,22?,24?,25-/m1/s1.

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 3.13, 9 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-[1-phenyl-3-(1,3-thiazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169068957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).