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

C31H33N3O4 — CID 122529185

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 122529185) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529185
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C31H33N3O4/c1-20(2)28(34-18-24-10-6-7-11-26(24)30(34)37)31(38)33-19-25(35)16-27(33)29(36)32-17-21-12-14-23(15-13-21)22-8-4-3-5-9-22/h3-15,20,25,27-28,35H,16-19H2,1-2H3,(H,32,36)/t25-,27+,28+/m1/s1
• InChIKey: SFSXLCBUFCGBJV-PKXQUSJVSA-N
• XLogP: 3.61
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenylphenyl)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-phenylphenyl)methyl]pyrrolidine-2-carboxamide (CID 122529185) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2)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-phenylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is SFSXLCBUFCGBJV-PKXQUSJVSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-20(2)28(34-18-24-10-6-7-11-26(24)30(34)37)31(38)33-19-25(35)16-27(33)29(36)32-17-21-12-14-23(15-13-21)22-8-4-3-5-9-22/h3-15,20,25,27-28,35H,16-19H2,1-2H3,(H,32,36)/t25-,27+,28+/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-phenylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).