(4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C28H31N3O4S2 — CID 71211409

About (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71211409) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71211409
• Molecular Formula: C28H31N3O4S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.18
• IUPAC Name: (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)C(Cc1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C28H31N3O4S2/c1-18-9-6-7-12-21(18)16-29-27(34)24-19(2)37-17-31(24)28(35)25(32)22(15-20-10-4-3-5-11-20)30-26(33)23-13-8-14-36-23/h3-14,19,22,24-25,32H,15-17H2,1-2H3,(H,29,34)(H,30,33)/t19?,22?,24-,25-/m0/s1
• InChIKey: XZDDPZAGNNADNL-NNPOPPHNSA-N
• XLogP: 3.36
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71211409) is (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)C(Cc1ccccc1)NC(=O)c1cccs1.

What is the InChIKey of (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is XZDDPZAGNNADNL-NNPOPPHNSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-18-9-6-7-12-21(18)16-29-27(34)24-19(2)37-17-31(24)28(35)25(32)22(15-20-10-4-3-5-11-20)30-26(33)23-13-8-14-36-23/h3-14,19,22,24-25,32H,15-17H2,1-2H3,(H,29,34)(H,30,33)/t19?,22?,24-,25-/m0/s1.

What are the key properties of (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-2-hydroxy-4-phenyl-3-(thiophene-2-carbonylamino)butanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71211409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).