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

C28H35N5O5S — CID 168896423

About (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168896423) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168896423
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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(c2cc(N(C)CC=O)no2)C(C)C)cc1
• InChI: InChI=1S/C28H35N5O5S/c1-16(2)25(23-13-24(31-38-23)32(5)10-11-34)28(37)33-14-21(35)12-22(33)27(36)30-17(3)19-6-8-20(9-7-19)26-18(4)29-15-39-26/h6-9,11,13,15-17,21-22,25,35H,10,12,14H2,1-5H3,(H,30,36)/t17-,21+,22-,25?/m0/s1
• InChIKey: IPJYBTBKTSUTNQ-MRQWGGIZSA-N
• XLogP: 3.32
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168896423) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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(c2cc(N(C)CC=O)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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 IPJYBTBKTSUTNQ-MRQWGGIZSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-16(2)25(23-13-24(31-38-23)32(5)10-11-34)28(37)33-14-21(35)12-22(33)27(36)30-17(3)19-6-8-20(9-7-19)26-18(4)29-15-39-26/h6-9,11,13,15-17,21-22,25,35H,10,12,14H2,1-5H3,(H,30,36)/t17-,21+,22-,25?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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-[3-methyl-2-[3-[methyl(2-oxoethyl)amino]-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 553.69 g/mol, XLogP of 3.32, 10 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-[methyl(2-oxoethyl)amino]-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 168896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).