(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C34H42N4O5S — CID 139771788

About (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 139771788) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 139771788
• Molecular Formula: C34H42N4O5S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.29
• IUPAC Name: (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cccc(N)c1C
• InChI: InChI=1S/C34H42N4O5S/c1-21-11-9-12-22(2)30(21)43-19-28(39)37-27(17-24-13-7-6-8-14-24)29(40)33(42)38-20-44-34(4,5)31(38)32(41)36-18-25-15-10-16-26(35)23(25)3/h6-16,27,29,31,40H,17-20,35H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1
• InChIKey: REELGHIXVZWAEP-DEDOGFMKSA-N
• XLogP: 3.66
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 139771788) is (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cccc(N)c1C.

What is the InChIKey of (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is REELGHIXVZWAEP-DEDOGFMKSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-21-11-9-12-22(2)30(21)43-19-28(39)37-27(17-24-13-7-6-8-14-24)29(40)33(42)38-20-44-34(4,5)31(38)32(41)36-18-25-15-10-16-26(35)23(25)3/h6-16,27,29,31,40H,17-20,35H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1.

What are the key properties of (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 139771788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).