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

C28H36N4O5S — CID 176650128

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176650128) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176650128
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C28H36N4O5S/c1-6-11-36-24-13-23(37-31-24)25(16(2)3)28(35)32-14-21(33)12-22(32)27(34)30-17(4)19-7-9-20(10-8-19)26-18(5)29-15-38-26/h7-10,13,15-17,21-22,25,33H,6,11-12,14H2,1-5H3,(H,30,34)/t17-,21+,22-,25+/m0/s1
• InChIKey: IJVDRQFLPQEXTR-MKHKVULQSA-N
• XLogP: 4.47
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176650128) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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-propoxy-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-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCOc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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 IJVDRQFLPQEXTR-MKHKVULQSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-6-11-36-24-13-23(37-31-24)25(16(2)3)28(35)32-14-21(33)12-22(32)27(34)30-17(4)19-7-9-20(10-8-19)26-18(5)29-15-38-26/h7-10,13,15-17,21-22,25,33H,6,11-12,14H2,1-5H3,(H,30,34)/t17-,21+,22-,25+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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-propoxy-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 540.69 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-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 176650128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).