2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid

C30H37N3O4S — CID 177382007

About 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid

2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 177382007) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 177382007
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C[C@H](Cc2nc(C(=O)O)cs2)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
• InChI: InChI=1S/C30H37N3O4S/c1-16(2)9-19-11-22(12-19)29-27(20-6-7-20)28(33-37-29)21(14-26-32-24(15-38-26)30(35)36)13-25(34)31-23-8-5-17(3)10-18(23)4/h5,8,10,15-16,19-22H,6-7,9,11-14H2,1-4H3,(H,31,34)(H,35,36)/t19?,21-,22?/m1/s1
• InChIKey: XBHZKRSYRYFRJS-NJEKYYFSSA-N
• XLogP: 7.22
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid (CID 177382007) is 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(NC(=O)C[C@H](Cc2nc(C(=O)O)cs2)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.

What is the InChIKey of 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XBHZKRSYRYFRJS-NJEKYYFSSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-16(2)9-19-11-22(12-19)29-27(20-6-7-20)28(33-37-29)21(14-26-32-24(15-38-26)30(35)36)13-25(34)31-23-8-5-17(3)10-18(23)4/h5,8,10,15-16,19-22H,6-7,9,11-14H2,1-4H3,(H,31,34)(H,35,36)/t19?,21-,22?/m1/s1.

What are the key properties of 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid?

2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 535.71 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 177382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).