1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H40N4O5S — CID 142452653

About 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142452653) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142452653
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1OC(C)(C)CO)C(C)(C)C
• InChI: InChI=1S/C28H40N4O5S/c1-17-23(38-16-30-17)19-10-11-20(22(13-19)37-28(6,7)15-33)14-29-25(35)21-9-8-12-32(21)26(36)24(27(3,4)5)31-18(2)34/h10-11,13,16,21,24,33H,8-9,12,14-15H2,1-7H3,(H,29,35)(H,31,34)
• InChIKey: BUZDMUDNMJWBKL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142452653) is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1OC(C)(C)CO)C(C)(C)C.

What is the InChIKey of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BUZDMUDNMJWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-17-23(38-16-30-17)19-10-11-20(22(13-19)37-28(6,7)15-33)14-29-25(35)21-9-8-12-32(21)26(36)24(27(3,4)5)31-18(2)34/h10-11,13,16,21,24,33H,8-9,12,14-15H2,1-7H3,(H,29,35)(H,31,34).

What are the key properties of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142452653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).