(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one

C32H43N5O5 — CID 167538047

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one (PubChem CID 167538047) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one
• PubChem CID: 167538047
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCNCC2)no1
• InChI: InChI=1S/C32H43N5O5/c1-20(2)31(29-17-30(35-42-29)41-19-22-9-12-33-13-10-22)32(40)37-18-25(38)16-27(37)28(39)15-21(3)23-5-7-24(8-6-23)26-11-14-34-36(26)4/h5-8,11,14,17,20-22,25,27,31,33,38H,9-10,12-13,15-16,18-19H2,1-4H3/t21-,25-,27+,31-/m1/s1
• InChIKey: AUQPLXFNNVYASY-IRBWIBLZSA-N
• XLogP: 3.92
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one (CID 167538047) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one.

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

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

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

The InChIKey is AUQPLXFNNVYASY-IRBWIBLZSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-20(2)31(29-17-30(35-42-29)41-19-22-9-12-33-13-10-22)32(40)37-18-25(38)16-27(37)28(39)15-21(3)23-5-7-24(8-6-23)26-11-14-34-36(26)4/h5-8,11,14,17,20-22,25,27,31,33,38H,9-10,12-13,15-16,18-19H2,1-4H3/t21-,25-,27+,31-/m1/s1.

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

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 577.73 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-[3-(piperidin-4-ylmethoxy)-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 167538047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).