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

C31H33N3O6S — CID 71211372

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

(4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71211372) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71211372
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: (4R)-3-[(2S)-3-(1,3-benzodioxole-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(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H33N3O6S/c1-19-8-6-7-11-23(19)16-32-30(37)27-20(2)41-17-34(27)31(38)28(35)24(14-21-9-4-3-5-10-21)33-29(36)22-12-13-25-26(15-22)40-18-39-25/h3-13,15,20,24,27-28,35H,14,16-18H2,1-2H3,(H,32,37)(H,33,36)/t20?,24?,27-,28-/m0/s1
• InChIKey: PVBDWVDOSNKDQF-CEVMLXDSSA-N
• XLogP: 3.03
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71211372) is (4R)-3-[(2S)-3-(1,3-benzodioxole-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)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S)-3-(1,3-benzodioxole-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(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is PVBDWVDOSNKDQF-CEVMLXDSSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-19-8-6-7-11-23(19)16-32-30(37)27-20(2)41-17-34(27)31(38)28(35)24(14-21-9-4-3-5-10-21)33-29(36)22-12-13-25-26(15-22)40-18-39-25/h3-13,15,20,24,27-28,35H,14,16-18H2,1-2H3,(H,32,37)(H,33,36)/t20?,24?,27-,28-/m0/s1.

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

(4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71211372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).