(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C25H30N4O5 — CID 170180948

About (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 170180948) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170180948
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(C#N)cc1
• InChI: InChI=1S/C25H30N4O5/c1-14(2)23(22-9-15(3)28-34-22)25(33)29-13-19(31)11-21(29)24(32)27-20(10-16(4)30)18-7-5-17(12-26)6-8-18/h5-9,14,19-21,23,31H,10-11,13H2,1-4H3,(H,27,32)/t19-,20+,21+,23-/m1/s1
• InChIKey: NALWJZOINIXGHO-BESBDSHLSA-N
• XLogP: 2.39
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 170180948) is (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is CC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(C#N)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NALWJZOINIXGHO-BESBDSHLSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-14(2)23(22-9-15(3)28-34-22)25(33)29-13-19(31)11-21(29)24(32)27-20(10-16(4)30)18-7-5-17(12-26)6-8-18/h5-9,14,19-21,23,31H,10-11,13H2,1-4H3,(H,27,32)/t19-,20+,21+,23-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170180948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).