2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide

C31H35N3O6S — CID 23396338

About 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide

2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide (PubChem CID 23396338) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide
• PubChem CID: 23396338
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1SCC(C)(C)C1C(=O)NCc1cccc(O)c1
• InChI: InChI=1S/C31H35N3O6S/c1-19-23(13-8-14-25(19)36)28(38)33-24(16-20-9-5-4-6-10-20)26(37)30(40)34-27(31(2,3)18-41-34)29(39)32-17-21-11-7-12-22(35)15-21/h4-15,24,26-27,35-37H,16-18H2,1-3H3,(H,32,39)(H,33,38)
• InChIKey: YDTDIQAGVZFTEM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide?

The IUPAC name of 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide (CID 23396338) is 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1SCC(C)(C)C1C(=O)NCc1cccc(O)c1.

What is the InChIKey of 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide?

The InChIKey is YDTDIQAGVZFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-19-23(13-8-14-25(19)36)28(38)33-24(16-20-9-5-4-6-10-20)26(37)30(40)34-27(31(2,3)18-41-34)29(39)32-17-21-11-7-12-22(35)15-21/h4-15,24,26-27,35-37H,16-18H2,1-3H3,(H,32,39)(H,33,38).

What are the key properties of 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide?

2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-hydroxyphenyl)methyl]-4,4-dimethyl-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 23396338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).