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

C32H36N4O5S — CID 58682246

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

(4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682246) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-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-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58682246
• Molecular Formula: C32H36N4O5S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.24
• IUPAC Name: (4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(=O)c2ccccc2)CSC1(C)C
• InChI: InChI=1S/C32H36N4O5S/c1-21-12-10-11-17-24(21)19-33-29(39)27-32(2,3)42-20-36(27)30(40)26(37)25(18-22-13-6-4-7-14-22)34-31(41)35-28(38)23-15-8-5-9-16-23/h4-17,25-27,37H,18-20H2,1-3H3,(H,33,39)(H2,34,35,38,41)/t25-,26-,27+/m0/s1
• InChIKey: QXIGJGFBRUUYHI-GMQQYTKMSA-N
• XLogP: 3.40
• TPSA: 127.84 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	588.73
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-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-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682246) is (4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-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-(benzoylcarbamoylamino)-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-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(=O)c2ccccc2)CSC1(C)C.

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

The InChIKey is QXIGJGFBRUUYHI-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-21-12-10-11-17-24(21)19-33-29(39)27-32(2,3)42-20-36(27)30(40)26(37)25(18-22-13-6-4-7-14-22)34-31(41)35-28(38)23-15-8-5-9-16-23/h4-17,25-27,37H,18-20H2,1-3H3,(H,33,39)(H2,34,35,38,41)/t25-,26-,27+/m0/s1.

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

(4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 588.73 g/mol, XLogP of 3.40, 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-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).