N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide

C37H44N6O5S — CID 22574971

About N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide

N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 22574971) has the molecular formula C37H44N6O5S and a molecular weight of 684.86 g/mol. Its IUPAC name is N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide
• PubChem CID: 22574971
• Molecular Formula: C37H44N6O5S
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.31
• IUPAC Name: N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2cccn2C)c1
• InChI: InChI=1S/C37H44N6O5S/c1-6-7-16-33-38-37(19-10-11-20-37)36(45)43(33)23-27-17-18-29(28(22-27)24-42(5)35(44)31-14-12-21-41(31)4)30-13-8-9-15-32(30)49(46,47)40-34-25(2)26(3)39-48-34/h8-9,12-15,17-18,21-22,40H,6-7,10-11,16,19-20,23-24H2,1-5H3
• InChIKey: VXLVLYRTWKKPIM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 130.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide?

The IUPAC name of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide (CID 22574971) is N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide?

The canonical SMILES for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2cccn2C)c1.

What is the InChIKey of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide?

The InChIKey is VXLVLYRTWKKPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5S/c1-6-7-16-33-38-37(19-10-11-20-37)36(45)43(33)23-27-17-18-29(28(22-27)24-42(5)35(44)31-14-12-21-41(31)4)30-13-8-9-15-32(30)49(46,47)40-34-25(2)26(3)39-48-34/h8-9,12-15,17-18,21-22,40H,6-7,10-11,16,19-20,23-24H2,1-5H3.

What are the key properties of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide?

N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 684.86 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 22574971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).