N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

C36H42N4O4S — CID 21070335

About N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 21070335) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
• PubChem CID: 21070335
• Molecular Formula: C36H42N4O4S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
• SMILES: CCN(C)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)N2CCCC2)cc1
• InChI: InChI=1S/C36H42N4O4S/c1-3-39(2)26-28-17-15-27(16-18-28)23-34(36(42)40-21-9-10-22-40)37-35(41)25-33(30-12-5-4-6-13-30)38-45(43,44)32-20-19-29-11-7-8-14-31(29)24-32/h4-8,11-20,24,33-34,38H,3,9-10,21-23,25-26H2,1-2H3,(H,37,41)
• InChIKey: PFLZHODHZYEBLJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?

The IUPAC name of N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (CID 21070335) is N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.

What is the SMILES notation for N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?

The canonical SMILES for N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is CCN(C)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)N2CCCC2)cc1.

What is the InChIKey of N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?

The InChIKey is PFLZHODHZYEBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-3-39(2)26-28-17-15-27(16-18-28)23-34(36(42)40-21-9-10-22-40)37-35(41)25-33(30-12-5-4-6-13-30)38-45(43,44)32-20-19-29-11-7-8-14-31(29)24-32/h4-8,11-20,24,33-34,38H,3,9-10,21-23,25-26H2,1-2H3,(H,37,41).

What are the key properties of N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?

N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 626.82 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 21070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).