3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

C35H46N4O6S — CID 170384785

About 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170384785) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170384785
• Molecular Formula: C35H46N4O6S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: COC(=O)C1CCC(N[C@@H](CCc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)CC(C)(C)C)CC1
• InChI: InChI=1S/C35H46N4O6S/c1-22-9-7-10-23(2)31(22)30-20-27(37-34(38-30)39-46(43,44)29-12-8-11-25(19-29)32(40)41)17-18-28(21-35(3,4)5)36-26-15-13-24(14-16-26)33(42)45-6/h7-12,19-20,24,26,28,36H,13-18,21H2,1-6H3,(H,40,41)(H,37,38,39)/t24?,26?,28-/m0/s1
• InChIKey: BAEYCLYEEMWSJK-YDMIDMJISA-N
• XLogP: 6.32
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170384785) is 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is COC(=O)C1CCC(N[C@@H](CCc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)CC(C)(C)C)CC1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is BAEYCLYEEMWSJK-YDMIDMJISA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-22-9-7-10-23(2)31(22)30-20-27(37-34(38-30)39-46(43,44)29-12-8-11-25(19-29)32(40)41)17-18-28(21-35(3,4)5)36-26-15-13-24(14-16-26)33(42)45-6/h7-12,19-20,24,26,28,36H,13-18,21H2,1-6H3,(H,40,41)(H,37,38,39)/t24?,26?,28-/m0/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 650.84 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170384785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).