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

C29H34N4O5S — CID 134473255

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

(2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 134473255) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-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-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 134473255
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c(O)c2)SCN1
• InChI: InChI=1S/C29H34N4O5S/c1-16(2)25(33-13-20-6-4-5-7-22(20)28(33)37)29(38)32-14-21(34)11-23(32)27(36)30-12-19-9-8-18(10-24(19)35)26-17(3)31-15-39-26/h4-10,16,21,23,25,31,34-35H,11-15H2,1-3H3,(H,30,36)/t21-,23+,25+/m1/s1
• InChIKey: OZGIYVDIVBDFLH-VTZPFEBOSA-N
• XLogP: 2.63
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
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)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-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-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 134473255) is (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-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-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-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-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c(O)c2)SCN1.

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

The InChIKey is OZGIYVDIVBDFLH-VTZPFEBOSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-16(2)25(33-13-20-6-4-5-7-22(20)28(33)37)29(38)32-14-21(34)11-23(32)27(36)30-12-19-9-8-18(10-24(19)35)26-17(3)31-15-39-26/h4-10,16,21,23,25,31,34-35H,11-15H2,1-3H3,(H,30,36)/t21-,23+,25+/m1/s1.

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

(2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134473255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).