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

C28H33N3O6 — CID 122529174

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

(2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 122529174) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529174
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C28H33N3O6/c1-17(2)24(31-13-19-5-3-4-6-22(19)26(31)34)27(35)30-14-21(32)11-23(30)25(33)29-12-18-7-9-20(10-8-18)28(36)15-37-16-28/h3-10,17,21,23-24,32,36H,11-16H2,1-2H3,(H,29,33)/t21-,23+,24+/m1/s1
• InChIKey: BGZKKLDCVYTKEE-NHTMILBNSA-N
• XLogP: 1.16
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 122529174) is (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O.

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

The InChIKey is BGZKKLDCVYTKEE-NHTMILBNSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-17(2)24(31-13-19-5-3-4-6-22(19)26(31)34)27(35)30-14-21(32)11-23(30)25(33)29-12-18-7-9-20(10-8-18)28(36)15-37-16-28/h3-10,17,21,23-24,32,36H,11-16H2,1-2H3,(H,29,33)/t21-,23+,24+/m1/s1.

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

(2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).