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

C28H30N4O5 — CID 122529183

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122529183) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529183
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccno2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C28H30N4O5/c1-17(2)25(32-15-20-5-3-4-6-22(20)27(32)35)28(36)31-16-21(33)13-23(31)26(34)29-14-18-7-9-19(10-8-18)24-11-12-30-37-24/h3-12,17,21,23,25,33H,13-16H2,1-2H3,(H,29,34)/t21-,23+,25+/m1/s1
• InChIKey: BMDMKOJTORHUHU-VTZPFEBOSA-N
• XLogP: 2.60
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122529183) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccno2)cc1)N1Cc2ccccc2C1=O.

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

The InChIKey is BMDMKOJTORHUHU-VTZPFEBOSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17(2)25(32-15-20-5-3-4-6-22(20)27(32)35)28(36)31-16-21(33)13-23(31)26(34)29-14-18-7-9-19(10-8-18)24-11-12-30-37-24/h3-12,17,21,23,25,33H,13-16H2,1-2H3,(H,29,34)/t21-,23+,25+/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).