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

C31H39N3O4S — CID 514720

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

(4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 514720) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-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-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 514720
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: (4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-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)C2=CCCCC2)CSC1(C)C
• InChI: InChI=1S/C31H39N3O4S/c1-21-12-10-11-17-24(21)19-32-29(37)27-31(2,3)39-20-34(27)30(38)26(35)25(18-22-13-6-4-7-14-22)33-28(36)23-15-8-5-9-16-23/h4,6-7,10-15,17,25-27,35H,5,8-9,16,18-20H2,1-3H3,(H,32,37)(H,33,36)/t25-,26-,27+/m0/s1
• InChIKey: IZUYLLRTTDLYHV-GMQQYTKMSA-N
• XLogP: 3.88
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-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-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 514720) is (4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-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-(cyclohexene-1-carbonylamino)-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-(cyclohexene-1-carbonylamino)-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)C2=CCCCC2)CSC1(C)C.

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

The InChIKey is IZUYLLRTTDLYHV-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-21-12-10-11-17-24(21)19-32-29(37)27-31(2,3)39-20-34(27)30(38)26(35)25(18-22-13-6-4-7-14-22)33-28(36)23-15-8-5-9-16-23/h4,6-7,10-15,17,25-27,35H,5,8-9,16,18-20H2,1-3H3,(H,32,37)(H,33,36)/t25-,26-,27+/m0/s1.

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

(4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).