(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C31H42N6O5 — CID 156885117

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885117) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885117
• Molecular Formula: C31H42N6O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCNCC2)no1
• InChI: InChI=1S/C31H42N6O5/c1-19(2)29(27-16-28(35-42-27)41-18-21-9-12-32-13-10-21)31(40)37-17-24(38)15-26(37)30(39)34-20(3)22-5-7-23(8-6-22)25-11-14-33-36(25)4/h5-8,11,14,16,19-21,24,26,29,32,38H,9-10,12-13,15,17-18H2,1-4H3,(H,34,39)/t20-,24+,26-,29+/m0/s1
• InChIKey: SLTRMORPDLWCOX-DBPASAINSA-N
• XLogP: 3.03
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885117) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCNCC2)no1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SLTRMORPDLWCOX-DBPASAINSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-19(2)29(27-16-28(35-42-27)41-18-21-9-12-32-13-10-21)31(40)37-17-24(38)15-26(37)30(39)34-20(3)22-5-7-23(8-6-22)25-11-14-33-36(25)4/h5-8,11,14,16,19-21,24,26,29,32,38H,9-10,12-13,15,17-18H2,1-4H3,(H,34,39)/t20-,24+,26-,29+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).