(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C31H37Cl2N3O6S — CID 125083441

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125083441) has the molecular formula C31H37Cl2N3O6S and a molecular weight of 650.63 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125083441
• Molecular Formula: C31H37Cl2N3O6S
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.18
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C31H37Cl2N3O6S/c1-20(2)17-34-31(38)22(4)35(18-25-26(32)8-7-9-27(25)33)30(37)19-36(28-16-23(41-5)12-15-29(28)42-6)43(39,40)24-13-10-21(3)11-14-24/h7-16,20,22H,17-19H2,1-6H3,(H,34,38)/t22-/m1/s1
• InChIKey: XVPFNPBNBBWTDF-JOCHJYFZSA-N
• XLogP: 5.70
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125083441) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is XVPFNPBNBBWTDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37Cl2N3O6S/c1-20(2)17-34-31(38)22(4)35(18-25-26(32)8-7-9-27(25)33)30(37)19-36(28-16-23(41-5)12-15-29(28)42-6)43(39,40)24-13-10-21(3)11-14-24/h7-16,20,22H,17-19H2,1-6H3,(H,34,38)/t22-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 650.63 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125083441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).