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

C32H43N5O6S — CID 139579368

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139579368) has the molecular formula C32H43N5O6S and a molecular weight of 625.79 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139579368
• Molecular Formula: C32H43N5O6S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.29
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOC2CCNCC2)C(C)C)on1
• InChI: InChI=1S/C32H43N5O6S/c1-19(2)29(28-13-20(3)36-43-28)32(40)37-17-24(38)15-26(37)31(39)34-16-23-6-5-22(30-21(4)35-18-44-30)14-27(23)42-12-11-41-25-7-9-33-10-8-25/h5-6,13-14,18-19,24-26,29,33,38H,7-12,15-17H2,1-4H3,(H,34,39)/t24-,26+,29-/m1/s1
• InChIKey: VWJZNQPJCCGZPL-DOBADDLBSA-N
• XLogP: 3.58
• TPSA: 139.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139579368) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOC2CCNCC2)C(C)C)on1.

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

The InChIKey is VWJZNQPJCCGZPL-DOBADDLBSA-N. The full InChI is InChI=1S/C32H43N5O6S/c1-19(2)29(28-13-20(3)36-43-28)32(40)37-17-24(38)15-26(37)31(39)34-16-23-6-5-22(30-21(4)35-18-44-30)14-27(23)42-12-11-41-25-7-9-33-10-8-25/h5-6,13-14,18-19,24-26,29,33,38H,7-12,15-17H2,1-4H3,(H,34,39)/t24-,26+,29-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139579368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).