(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C31H36N4O4S — CID 139771781

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

(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 139771781) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 139771781
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NCc2cccc(N)c2C)c1C
• InChI: InChI=1S/C31H36N4O4S/c1-19-9-7-13-24(20(19)2)29(37)34-26(15-22-10-5-4-6-11-22)28(36)31(39)35-18-40-17-27(35)30(38)33-16-23-12-8-14-25(32)21(23)3/h4-14,26-28,36H,15-18,32H2,1-3H3,(H,33,38)(H,34,37)/t26-,27-,28-/m0/s1
• InChIKey: RLSRVKWTICPIQJ-KCHLEUMXSA-N
• XLogP: 3.11
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 139771781) is (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NCc2cccc(N)c2C)c1C.

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

The InChIKey is RLSRVKWTICPIQJ-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-19-9-7-13-24(20(19)2)29(37)34-26(15-22-10-5-4-6-11-22)28(36)31(39)35-18-40-17-27(35)30(38)33-16-23-12-8-14-25(32)21(23)3/h4-14,26-28,36H,15-18,32H2,1-3H3,(H,33,38)(H,34,37)/t26-,27-,28-/m0/s1.

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

(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 139771781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).