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

C30H40N4O6S — CID 59968317

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

(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 59968317) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 59968317
• Molecular Formula: C30H40N4O6S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: COCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C30H40N4O6S/c1-19-11-9-10-14-22(19)16-31-28(38)26-30(3,4)41-18-34(26)29(39)25(36)23(15-21-12-7-6-8-13-21)33-27(37)20(2)32-24(35)17-40-5/h6-14,20,23,25-26,36H,15-18H2,1-5H3,(H,31,38)(H,32,35)(H,33,37)/t20-,23-,25-,26+/m0/s1
• InChIKey: KZFFRPDEAJLNAU-IDCRYQTOSA-N
• XLogP: 1.53
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 59968317) is (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

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

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

The InChIKey is KZFFRPDEAJLNAU-IDCRYQTOSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-19-11-9-10-14-22(19)16-31-28(38)26-30(3,4)41-18-34(26)29(39)25(36)23(15-21-12-7-6-8-13-21)33-27(37)20(2)32-24(35)17-40-5/h6-14,20,23,25-26,36H,15-18H2,1-5H3,(H,31,38)(H,32,35)(H,33,37)/t20-,23-,25-,26+/m0/s1.

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

(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59968317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).