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

C32H36N4O4S — CID 71228516

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

(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71228516) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71228516
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C32H36N4O4S/c1-20-8-6-7-11-25(20)18-34-31(39)28-21(2)41-19-36(28)32(40)29(37)27(16-22-9-4-3-5-10-22)35-30(38)24-12-13-26-23(17-24)14-15-33-26/h3-13,17,21,27-29,33,37H,14-16,18-19H2,1-2H3,(H,34,39)(H,35,38)/t21?,27-,28-,29-/m0/s1
• InChIKey: XALHSBUCVURKIN-OLJLFIDQSA-N
• XLogP: 3.27
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71228516) is (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)CCN2.

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

The InChIKey is XALHSBUCVURKIN-OLJLFIDQSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-20-8-6-7-11-25(20)18-34-31(39)28-21(2)41-19-36(28)32(40)29(37)27(16-22-9-4-3-5-10-22)35-30(38)24-12-13-26-23(17-24)14-15-33-26/h3-13,17,21,27-29,33,37H,14-16,18-19H2,1-2H3,(H,34,39)(H,35,38)/t21?,27-,28-,29-/m0/s1.

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

(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71228516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).