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

C22H34N6O5 — CID 146150863

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 146150863) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146150863
• Molecular Formula: C22H34N6O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.26
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCN1CCOCC1=O)n1cc(C2CC2)nn1
• InChI: InChI=1S/C22H34N6O5/c1-22(2,3)19(28-12-16(24-25-28)14-4-5-14)21(32)27-11-15(29)10-17(27)20(31)23-6-7-26-8-9-33-13-18(26)30/h12,14-15,17,19,29H,4-11,13H2,1-3H3,(H,23,31)/t15-,17+,19-/m1/s1
• InChIKey: ATEGAOKRLPSHRI-HHXXYDBFSA-N
• XLogP: -0.32
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 146150863) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCN1CCOCC1=O)n1cc(C2CC2)nn1.

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

The InChIKey is ATEGAOKRLPSHRI-HHXXYDBFSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-22(2,3)19(28-12-16(24-25-28)14-4-5-14)21(32)27-11-15(29)10-17(27)20(31)23-6-7-26-8-9-33-13-18(26)30/h12,14-15,17,19,29H,4-11,13H2,1-3H3,(H,23,31)/t15-,17+,19-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).