(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C26H37N3O4S — CID 125048895

About (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125048895) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125048895
• Molecular Formula: C26H37N3O4S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.25
• IUPAC Name: (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C
• InChI: InChI=1S/C26H37N3O4S/c1-18(2)22-12-14-24(15-13-22)29(34(7,32)33)17-25(30)28(21(6)26(31)27-19(3)4)16-23-11-9-8-10-20(23)5/h8-15,18-19,21H,16-17H2,1-7H3,(H,27,31)/t21-/m1/s1
• InChIKey: NBYAYWBNNFHVND-OAQYLSRUSA-N
• XLogP: 3.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125048895) is (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C.

What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is NBYAYWBNNFHVND-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-18(2)22-12-14-24(15-13-22)29(34(7,32)33)17-25(30)28(21(6)26(31)27-19(3)4)16-23-11-9-8-10-20(23)5/h8-15,18-19,21H,16-17H2,1-7H3,(H,27,31)/t21-/m1/s1.

What are the key properties of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 487.67 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125048895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).