(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

C22H27N3O6S — CID 92665432

About (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (PubChem CID 92665432) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 92665432
• Molecular Formula: C22H27N3O6S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.16
• IUPAC Name: (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• SMILES: COc1ccc(C)cc1NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C22H27N3O6S/c1-13(2)10-17(21(26)23-16-11-14(3)6-9-19(16)30-5)24-32(28,29)15-7-8-18-20(12-15)31-22(27)25(18)4/h6-9,11-13,17,24H,10H2,1-5H3,(H,23,26)/t17-/m0/s1
• InChIKey: DKWDASFGHYWUQE-KRWDZBQOSA-N
• XLogP: 2.78
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (CID 92665432) is (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is COc1ccc(C)cc1NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C.

What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is DKWDASFGHYWUQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)10-17(21(26)23-16-11-14(3)6-9-19(16)30-5)24-32(28,29)15-7-8-18-20(12-15)31-22(27)25(18)4/h6-9,11-13,17,24H,10H2,1-5H3,(H,23,26)/t17-/m0/s1.

What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 461.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 92665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).