(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C33H39FN4O5S — CID 122422941

About (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 122422941) has the molecular formula C33H39FN4O5S and a molecular weight of 622.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 122422941
• Molecular Formula: C33H39FN4O5S
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.26
• IUPAC Name: (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(F)cc3C2=O)c(O)c1
• InChI: InChI=1S/C33H39FN4O5S/c1-18(2)28(38-15-22-9-10-23(34)12-25(22)31(38)41)32(42)37-16-24(43-33(4,5)6)13-26(37)30(40)35-14-21-8-7-20(11-27(21)39)29-19(3)36-17-44-29/h7-12,17-18,24,26,28,39H,13-16H2,1-6H3,(H,35,40)/t24-,26+,28+/m1/s1
• InChIKey: ZPYAFMZIKJROMZ-XDIPAPSNSA-N
• XLogP: 5.04
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 122422941) is (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(F)cc3C2=O)c(O)c1.

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

The InChIKey is ZPYAFMZIKJROMZ-XDIPAPSNSA-N. The full InChI is InChI=1S/C33H39FN4O5S/c1-18(2)28(38-15-22-9-10-23(34)12-25(22)31(38)41)32(42)37-16-24(43-33(4,5)6)13-26(37)30(40)35-14-21-8-7-20(11-27(21)39)29-19(3)36-17-44-29/h7-12,17-18,24,26,28,39H,13-16H2,1-6H3,(H,35,40)/t24-,26+,28+/m1/s1.

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

(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 622.76 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122422941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).