3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C30H35N5O5S — CID 10031083

About 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 10031083) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10031083
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ncc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c(=O)[nH]1
• InChI: InChI=1S/C30H35N5O5S/c1-18-10-8-9-13-21(18)15-32-28(39)25-30(3,4)41-17-35(25)29(40)24(36)23(14-20-11-6-5-7-12-20)34-27(38)22-16-31-19(2)33-26(22)37/h5-13,16,23-25,36H,14-15,17H2,1-4H3,(H,32,39)(H,34,38)(H,31,33,37)
• InChIKey: DABHZPVCQIJRHJ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 10031083) is 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ncc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c(=O)[nH]1.

What is the InChIKey of 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is DABHZPVCQIJRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-18-10-8-9-13-21(18)15-32-28(39)25-30(3,4)41-17-35(25)29(40)24(36)23(14-20-11-6-5-7-12-20)34-27(38)22-16-31-19(2)33-26(22)37/h5-13,16,23-25,36H,14-15,17H2,1-4H3,(H,32,39)(H,34,38)(H,31,33,37).

What are the key properties of 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 577.71 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10031083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).