(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C28H36N4O6S — CID 139762681

About (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 139762681) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 139762681
• Molecular Formula: C28H36N4O6S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.24
• IUPAC Name: (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1cccc(C(N)=O)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H36N4O6S/c1-17-9-8-12-19(25(29)35)24(17)38-14-22(33)30-20(13-18-10-6-5-7-11-18)23(34)27(37)32-16-39-15-21(32)26(36)31-28(2,3)4/h5-12,20-21,23,34H,13-16H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)/t20-,21-,23-/m0/s1
• InChIKey: KQEKUNCYMBCYIA-FUDKSRODSA-N
• XLogP: 1.38
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 139762681) is (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is Cc1cccc(C(N)=O)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is KQEKUNCYMBCYIA-FUDKSRODSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-17-9-8-12-19(25(29)35)24(17)38-14-22(33)30-20(13-18-10-6-5-7-11-18)23(34)27(37)32-16-39-15-21(32)26(36)31-28(2,3)4/h5-12,20-21,23,34H,13-16H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)/t20-,21-,23-/m0/s1.

What are the key properties of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 139762681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).