(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C32H40ClN3O7S — CID 125082823

About (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125082823) has the molecular formula C32H40ClN3O7S and a molecular weight of 646.21 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125082823
• Molecular Formula: C32H40ClN3O7S
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.23
• IUPAC Name: (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C32H40ClN3O7S/c1-21(2)18-34-32(38)23(4)35(19-24-10-8-9-22(3)15-24)31(37)20-36(27-16-25(33)11-13-28(27)41-5)44(39,40)26-12-14-29(42-6)30(17-26)43-7/h8-17,21,23H,18-20H2,1-7H3,(H,34,38)/t23-/m1/s1
• InChIKey: WNYYICLKGUWXBF-HSZRJFAPSA-N
• XLogP: 5.06
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125082823) is (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is WNYYICLKGUWXBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40ClN3O7S/c1-21(2)18-34-32(38)23(4)35(19-24-10-8-9-22(3)15-24)31(37)20-36(27-16-25(33)11-13-28(27)41-5)44(39,40)26-12-14-29(42-6)30(17-26)43-7/h8-17,21,23H,18-20H2,1-7H3,(H,34,38)/t23-/m1/s1.

What are the key properties of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 646.21 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125082823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).