(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C33H41Cl2N3O7S — CID 125082229

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125082229) has the molecular formula C33H41Cl2N3O7S and a molecular weight of 694.68 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 125082229
• Molecular Formula: C33H41Cl2N3O7S
• Molecular Weight: 694.68 g/mol
• Exact Mass: 693.20
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C33H41Cl2N3O7S/c1-7-29(33(40)36-19-22(3)4)37(20-26-27(34)10-9-11-28(26)35)32(39)21-38(23-12-14-24(15-13-23)45-8-2)46(41,42)25-16-17-30(43-5)31(18-25)44-6/h9-18,22,29H,7-8,19-21H2,1-6H3,(H,36,40)/t29-/m1/s1
• InChIKey: WJRNEYXWDVOHRI-GDLZYMKVSA-N
• XLogP: 6.18
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 125082229) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is WJRNEYXWDVOHRI-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41Cl2N3O7S/c1-7-29(33(40)36-19-22(3)4)37(20-26-27(34)10-9-11-28(26)35)32(39)21-38(23-12-14-24(15-13-23)45-8-2)46(41,42)25-16-17-30(43-5)31(18-25)44-6/h9-18,22,29H,7-8,19-21H2,1-6H3,(H,36,40)/t29-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 694.68 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125082229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).