(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H33Cl2N3O5S — CID 125062305

About (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125062305) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125062305
• Molecular Formula: C25H33Cl2N3O5S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.15
• IUPAC Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O5S/c1-7-35-22-11-9-8-10-21(22)30(36(6,33)34)16-23(31)29(17(2)24(32)28-25(3,4)5)15-18-12-13-19(26)14-20(18)27/h8-14,17H,7,15-16H2,1-6H3,(H,28,32)/t17-/m1/s1
• InChIKey: ZSCQUPORLNVOGZ-QGZVFWFLSA-N
• XLogP: 4.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125062305) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?

The InChIKey is ZSCQUPORLNVOGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-7-35-22-11-9-8-10-21(22)30(36(6,33)34)16-23(31)29(17(2)24(32)28-25(3,4)5)15-18-12-13-19(26)14-20(18)27/h8-14,17H,7,15-16H2,1-6H3,(H,28,32)/t17-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125062305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).