(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H35N3O5S — CID 125071870

About (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125071870) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125071870
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H35N3O5S/c1-18(2)15-27-26(32)20(4)28(16-22-10-7-9-19(3)13-22)25(31)17-29(35(6,33)34)24-12-8-11-23(14-24)21(5)30/h7-14,18,20H,15-17H2,1-6H3,(H,27,32)/t20-/m1/s1
• InChIKey: LFRRLLZEEUHIAE-HXUWFJFHSA-N
• XLogP: 3.15
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125071870) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1.

What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is LFRRLLZEEUHIAE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-18(2)15-27-26(32)20(4)28(16-22-10-7-9-19(3)13-22)25(31)17-29(35(6,33)34)24-12-8-11-23(14-24)21(5)30/h7-14,18,20H,15-17H2,1-6H3,(H,27,32)/t20-/m1/s1.

What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 501.65 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125071870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).