(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C33H43N3O7S — CID 125067409

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

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125067409) has the molecular formula C33H43N3O7S and a molecular weight of 625.79 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125067409
• Molecular Formula: C33H43N3O7S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.28
• IUPAC Name: (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C33H43N3O7S/c1-22(2)19-34-33(38)25(5)35(20-26-9-11-28(41-6)12-10-26)32(37)21-36(27-16-23(3)15-24(4)17-27)44(39,40)29-13-14-30(42-7)31(18-29)43-8/h9-18,22,25H,19-21H2,1-8H3,(H,34,38)/t25-/m1/s1
• InChIKey: CQSUVCLOTCHFKY-RUZDIDTESA-N
• XLogP: 4.71
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125067409) is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCC(C)C)cc1.

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

The InChIKey is CQSUVCLOTCHFKY-RUZDIDTESA-N. The full InChI is InChI=1S/C33H43N3O7S/c1-22(2)19-34-33(38)25(5)35(20-26-9-11-28(41-6)12-10-26)32(37)21-36(27-16-23(3)15-24(4)17-27)44(39,40)29-13-14-30(42-7)31(18-29)43-8/h9-18,22,25H,19-21H2,1-8H3,(H,34,38)/t25-/m1/s1.

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

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 625.79 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125067409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).