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

C30H39N5O5S — CID 170048882

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170048882) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170048882
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OC3CCNCC3)no2)C(C)C)cc1
• InChI: InChI=1S/C30H39N5O5S/c1-17(2)27(25-14-26(34-40-25)39-23-9-11-31-12-10-23)30(38)35-15-22(36)13-24(35)29(37)33-18(3)20-5-7-21(8-6-20)28-19(4)32-16-41-28/h5-8,14,16-18,22-24,27,31,36H,9-13,15H2,1-4H3,(H,33,37)/t18-,22+,24-,27+/m0/s1
• InChIKey: UDBTWVHBEDUFQZ-LEQCSROISA-N
• XLogP: 3.82
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.82
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-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170048882) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OC3CCNCC3)no2)C(C)C)cc1.

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

The InChIKey is UDBTWVHBEDUFQZ-LEQCSROISA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-17(2)27(25-14-26(34-40-25)39-23-9-11-31-12-10-23)30(38)35-15-22(36)13-24(35)29(37)33-18(3)20-5-7-21(8-6-20)28-19(4)32-16-41-28/h5-8,14,16-18,22-24,27,31,36H,9-13,15H2,1-4H3,(H,33,37)/t18-,22+,24-,27+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 3.82, 9 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-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170048882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).