(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid

C27H40N2O8S — CID 25032907

About (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid

(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid (PubChem CID 25032907) has the molecular formula C27H40N2O8S and a molecular weight of 552.69 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid.

Molecular Properties

• Compound Name: (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
• PubChem CID: 25032907
• Molecular Formula: C27H40N2O8S
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.25
• IUPAC Name: (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
• SMILES: COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.O=S(=O)(O)O
• InChI: InChI=1S/C27H38N2O4.H2O4S/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-5(2,3)4/h9-12,17-18,20H,8,13-16H2,1-7H3;(H2,1,2,3,4)/t27-;/m1./s1
• InChIKey: QXFQWDLVAQDTRS-HZPIKELBSA-N
• XLogP: 4.44
• TPSA: 138.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid?

The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid (CID 25032907) is (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid.

What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid?

The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid is COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.O=S(=O)(O)O.

What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid?

The InChIKey is QXFQWDLVAQDTRS-HZPIKELBSA-N. The full InChI is InChI=1S/C27H38N2O4.H2O4S/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-5(2,3)4/h9-12,17-18,20H,8,13-16H2,1-7H3;(H2,1,2,3,4)/t27-;/m1./s1.

What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid?

(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid has a molecular weight of 552.69 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid is sourced from PubChem (CID 25032907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).