N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide

C40H47N5O2 — CID 58689080

About N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide

N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 58689080) has the molecular formula C40H47N5O2 and a molecular weight of 629.85 g/mol. Its IUPAC name is N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
• PubChem CID: 58689080
• Molecular Formula: C40H47N5O2
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.37
• IUPAC Name: N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(c5ccc(C)cc5N(C)Cc5ccccc5)C4)C3)cc2)cc1
• InChI: InChI=1S/C40H47N5O2/c1-29-11-14-32(15-12-29)33-16-18-34(19-17-33)39(46)42(4)35-22-24-45(28-35)40(47)43(5)36-21-23-44(27-36)37-20-13-30(2)25-38(37)41(3)26-31-9-7-6-8-10-31/h6-20,25,35-36H,21-24,26-28H2,1-5H3
• InChIKey: ZNJYMKHGYFDTSB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 50.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?

The IUPAC name of N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide (CID 58689080) is N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide is Cc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(c5ccc(C)cc5N(C)Cc5ccccc5)C4)C3)cc2)cc1.

What is the InChIKey of N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?

The InChIKey is ZNJYMKHGYFDTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O2/c1-29-11-14-32(15-12-29)33-16-18-34(19-17-33)39(46)42(4)35-22-24-45(28-35)40(47)43(5)36-21-23-44(27-36)37-20-13-30(2)25-38(37)41(3)26-31-9-7-6-8-10-31/h6-20,25,35-36H,21-24,26-28H2,1-5H3.

What are the key properties of N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide?

N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 629.85 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58689080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).