(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

C22H27N3O5S — CID 92665413

About (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (PubChem CID 92665413) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 92665413
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• SMILES: Cc1ccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C
• InChI: InChI=1S/C22H27N3O5S/c1-13(2)10-18(21(26)23-16-7-6-14(3)15(4)11-16)24-31(28,29)17-8-9-19-20(12-17)30-22(27)25(19)5/h6-9,11-13,18,24H,10H2,1-5H3,(H,23,26)/t18-/m1/s1
• InChIKey: WUMFBAQYSLQSOI-GOSISDBHSA-N
• XLogP: 3.08
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (CID 92665413) is (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is Cc1ccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C.

What is the InChIKey of (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is WUMFBAQYSLQSOI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-13(2)10-18(21(26)23-16-7-6-14(3)15(4)11-16)24-31(28,29)17-8-9-19-20(12-17)30-22(27)25(19)5/h6-9,11-13,18,24H,10H2,1-5H3,(H,23,26)/t18-/m1/s1.

What are the key properties of (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 445.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 92665413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).