(2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C31H36N4O5S — CID 174227843

About (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174227843) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174227843
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C34CC(C=O)(C3)C4)no2)C(C)C)cc1
• InChI: InChI=1S/C31H36N4O5S/c1-17(2)26(24-10-25(34-40-24)31-12-30(13-31,14-31)15-36)29(39)35-11-22(37)9-23(35)28(38)33-18(3)20-5-7-21(8-6-20)27-19(4)32-16-41-27/h5-8,10,15-18,22-23,26,37H,9,11-14H2,1-4H3,(H,33,38)/t18?,22-,23+,26?,30?,31?/m1/s1
• InChIKey: BEQVWXCHUDEWSZ-VOJXUUAKSA-N
• XLogP: 4.31
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174227843) is (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C34CC(C=O)(C3)C4)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BEQVWXCHUDEWSZ-VOJXUUAKSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-17(2)26(24-10-25(34-40-24)31-12-30(13-31,14-31)15-36)29(39)35-11-22(37)9-23(35)28(38)33-18(3)20-5-7-21(8-6-20)27-19(4)32-16-41-27/h5-8,10,15-18,22-23,26,37H,9,11-14H2,1-4H3,(H,33,38)/t18?,22-,23+,26?,30?,31?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-(3-formyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174227843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).