3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C33H38N4O4S — CID 163684569

About 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 163684569) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 163684569
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc3c2CCN3)CSC1(C)C
• InChI: InChI=1S/C33H38N4O4S/c1-21-10-7-8-13-23(21)19-35-31(40)29-33(2,3)42-20-37(29)32(41)28(38)27(18-22-11-5-4-6-12-22)36-30(39)25-14-9-15-26-24(25)16-17-34-26/h4-15,27-29,34,38H,16-20H2,1-3H3,(H,35,40)(H,36,39)/t27?,28-,29?/m0/s1
• InChIKey: JNSLGIBLMYLCIG-VJPAEBCTSA-N
• XLogP: 3.66
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 163684569) is 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc3c2CCN3)CSC1(C)C.

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

The InChIKey is JNSLGIBLMYLCIG-VJPAEBCTSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-21-10-7-8-13-23(21)19-35-31(40)29-33(2,3)42-20-37(29)32(41)28(38)27(18-22-11-5-4-6-12-22)36-30(39)25-14-9-15-26-24(25)16-17-34-26/h4-15,27-29,34,38H,16-20H2,1-3H3,(H,35,40)(H,36,39)/t27?,28-,29?/m0/s1.

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

3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 163684569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).