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

C29H36N4O5 — CID 122529206

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 122529206) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529206
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(N2CCOCC2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C29H36N4O5/c1-19(2)26(33-17-21-5-3-4-6-24(21)28(33)36)29(37)32-18-23(34)15-25(32)27(35)30-16-20-7-9-22(10-8-20)31-11-13-38-14-12-31/h3-10,19,23,25-26,34H,11-18H2,1-2H3,(H,30,35)/t23-,25+,26+/m1/s1
• InChIKey: CJRVBIQPTLOGFS-AFESJLNVSA-N
• XLogP: 1.78
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 122529206) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(N2CCOCC2)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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is CJRVBIQPTLOGFS-AFESJLNVSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-19(2)26(33-17-21-5-3-4-6-24(21)28(33)36)29(37)32-18-23(34)15-25(32)27(35)30-16-20-7-9-22(10-8-20)31-11-13-38-14-12-31/h3-10,19,23,25-26,34H,11-18H2,1-2H3,(H,30,35)/t23-,25+,26+/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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 1.78, 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-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).