N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C31H36N4O5S — CID 23396531

About N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 23396531) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 23396531
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccc(N)cc1
• InChI: InChI=1S/C31H36N4O5S/c1-19-23(10-7-11-25(19)36)28(38)34-24(16-20-8-5-4-6-9-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-14-22(32)15-13-21/h4-15,24,26-27,36-37H,16-18,32H2,1-3H3,(H,33,39)(H,34,38)
• InChIKey: YRDPAAUHWMBPTL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 144.99 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	576.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 23396531) is N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccc(N)cc1.

What is the InChIKey of N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is YRDPAAUHWMBPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-19-23(10-7-11-25(19)36)28(38)34-24(16-20-8-5-4-6-9-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-14-22(32)15-13-21/h4-15,24,26-27,36-37H,16-18,32H2,1-3H3,(H,33,39)(H,34,38).

What are the key properties of N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 2.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 23396531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).