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

C33H40N4O4S — CID 69423868

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

3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 69423868) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 69423868
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C33H40N4O4S/c1-22-12-8-10-16-25(22)19-34-30(39)29-33(3,4)42-21-37(29)31(40)28(38)27(18-24-14-6-5-7-15-24)36-32(41)35-20-26-17-11-9-13-23(26)2/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29?/m0/s1
• InChIKey: QTZGMIIQBSZXHB-ASYYUYISSA-N
• XLogP: 4.07
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 69423868) is 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C.

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

The InChIKey is QTZGMIIQBSZXHB-ASYYUYISSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-22-12-8-10-16-25(22)19-34-30(39)29-33(3,4)42-21-37(29)31(40)28(38)27(18-24-14-6-5-7-15-24)36-32(41)35-20-26-17-11-9-13-23(26)2/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29?/m0/s1.

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

3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 69423868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).