N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide

C37H57N3O6 — CID 46886422

About N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide (PubChem CID 46886422) has the molecular formula C37H57N3O6 and a molecular weight of 639.88 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide
• PubChem CID: 46886422
• Molecular Formula: C37H57N3O6
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.42
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide
• SMILES: COc1ccc(CCN(C)CCCC(CNC(=O)C2=C(C)C(C)(C)N(O)C2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
• InChI: InChI=1S/C37H57N3O6/c1-25(2)37(28-15-17-30(44-10)32(23-28)46-12,24-38-34(41)33-26(3)35(4,5)40(42)36(33,6)7)19-13-20-39(8)21-18-27-14-16-29(43-9)31(22-27)45-11/h14-17,22-23,25,42H,13,18-21,24H2,1-12H3,(H,38,41)
• InChIKey: BADHBCVHOLJGHU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide (CID 46886422) is N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide is COc1ccc(CCN(C)CCCC(CNC(=O)C2=C(C)C(C)(C)N(O)C2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide?

The InChIKey is BADHBCVHOLJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O6/c1-25(2)37(28-15-17-30(44-10)32(23-28)46-12,24-38-34(41)33-26(3)35(4,5)40(42)36(33,6)7)19-13-20-39(8)21-18-27-14-16-29(43-9)31(22-27)45-11/h14-17,22-23,25,42H,13,18-21,24H2,1-12H3,(H,38,41).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide?

N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide has a molecular weight of 639.88 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide is sourced from PubChem (CID 46886422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).