3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C35H43N5O5S — CID 71215495

About 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71215495) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71215495
• Molecular Formula: C35H43N5O5S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.30
• IUPAC Name: 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)c2ccccn2)C(C)C)CSC1(C)C
• InChI: InChI=1S/C35H43N5O5S/c1-22(2)28(39-31(42)26-17-11-12-18-36-26)32(43)38-27(19-24-14-7-6-8-15-24)29(41)34(45)40-21-46-35(4,5)30(40)33(44)37-20-25-16-10-9-13-23(25)3/h6-18,22,27-30,41H,19-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)/t27-,28?,29-,30?/m0/s1
• InChIKey: CWEIWRDHFZJQQK-SUFZYDOPSA-N
• XLogP: 3.23
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71215495) is 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)c2ccccn2)C(C)C)CSC1(C)C.

What is the InChIKey of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is CWEIWRDHFZJQQK-SUFZYDOPSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-22(2)28(39-31(42)26-17-11-12-18-36-26)32(43)38-27(19-24-14-7-6-8-15-24)29(41)34(45)40-21-46-35(4,5)30(40)33(44)37-20-25-16-10-9-13-23(25)3/h6-18,22,27-30,41H,19-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)/t27-,28?,29-,30?/m0/s1.

What are the key properties of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 645.83 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71215495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).