N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide

C36H47N3O5S — CID 5037172

About N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 5037172) has the molecular formula C36H47N3O5S and a molecular weight of 633.86 g/mol. Its IUPAC name is N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 5037172
• Molecular Formula: C36H47N3O5S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.32
• IUPAC Name: N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• SMILES: COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
• InChI: InChI=1S/C36H47N3O5S/c1-27(2)21-39(45(42,43)26-36-17-16-30(20-33(36)40)35(36,3)4)25-34(41)38(22-28-11-7-6-8-12-28)24-31-14-10-18-37(31)23-29-13-9-15-32(19-29)44-5/h6-15,18-19,27,30H,16-17,20-26H2,1-5H3
• InChIKey: OIIVKPRUQMEKOL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 5037172) is N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide is COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1.

What is the InChIKey of N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The InChIKey is OIIVKPRUQMEKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O5S/c1-27(2)21-39(45(42,43)26-36-17-16-30(20-33(36)40)35(36,3)4)25-34(41)38(22-28-11-7-6-8-12-28)24-31-14-10-18-37(31)23-29-13-9-15-32(19-29)44-5/h6-15,18-19,27,30H,16-17,20-26H2,1-5H3.

What are the key properties of N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 633.86 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 5037172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).