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

C27H32N4O6S — CID 134580244

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

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134580244) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134580244
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCC=O)no2)C(C)C)cc1
• InChI: InChI=1S/C27H32N4O6S/c1-16(2)24(22-12-23(30-37-22)36-10-4-9-32)27(35)31-14-20(33)11-21(31)26(34)28-13-18-5-7-19(8-6-18)25-17(3)29-15-38-25/h5-9,12,15-16,20-21,24,33H,4,10-11,13-14H2,1-3H3,(H,28,34)/t20-,21+,24?/m1/s1
• InChIKey: TVOHRRUNIDANEY-JBAPTLGWSA-N
• XLogP: 3.09
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134580244) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCC=O)no2)C(C)C)cc1.

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

The InChIKey is TVOHRRUNIDANEY-JBAPTLGWSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-16(2)24(22-12-23(30-37-22)36-10-4-9-32)27(35)31-14-20(33)11-21(31)26(34)28-13-18-5-7-19(8-6-18)25-17(3)29-15-38-25/h5-9,12,15-16,20-21,24,33H,4,10-11,13-14H2,1-3H3,(H,28,34)/t20-,21+,24?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134580244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).