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

C33H40N4O5S — CID 58682076

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

(4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682076) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58682076
• Molecular Formula: C33H40N4O5S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
• InChI: InChI=1S/C33H40N4O5S/c1-5-42-26-17-15-25(16-18-26)35-32(41)36-27(19-23-12-7-6-8-13-23)28(38)31(40)37-21-43-33(3,4)29(37)30(39)34-20-24-14-10-9-11-22(24)2/h6-18,27-29,38H,5,19-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1
• InChIKey: OIWFQHMYJRIKDV-YTCPBCGMSA-N
• XLogP: 4.48
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682076) is (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1.

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

The InChIKey is OIWFQHMYJRIKDV-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-5-42-26-17-15-25(16-18-26)35-32(41)36-27(19-23-12-7-6-8-13-23)28(38)31(40)37-21-43-33(3,4)29(37)30(39)34-20-24-14-10-9-11-22(24)2/h6-18,27-29,38H,5,19-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1.

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

(4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 4.48, 11 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-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).