3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

C42H57N7O5S — CID 163243398

IUPAC3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C
InChIInChI=1S/C42H57N7O5S/c1-27-13-11-15-30(20-40(3,4)5)35(27)36-28(2)37(47-39(46-36)48-55(52,53)33-16-12-14-29(19-33)38(50)51)54-25-31(21-41(6,7)8)43-24-34-44-22-32(23-45-34)49-18-17-42(9,10)26-49/h11-16,19,22-23,31,43H,17-18,20-21,24-26H2,1-10H3,(H,50,51)(H,46,47,48)/t31-/m1/s1
InChIKeyMBYFLPZGEBPBSB-WJOKGBTCSA-N
MW772.03 g/mol
LogP7.85
Rot. Bonds14

About 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243398) has the molecular formula C42H57N7O5S and a molecular weight of 772.03 g/mol. Its IUPAC name is 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243398
Molecular FormulaC42H57N7O5S
Molecular Weight772.03 g/mol
Exact Mass771.41
IUPAC Name3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C
InChIInChI=1S/C42H57N7O5S/c1-27-13-11-15-30(20-40(3,4)5)35(27)36-28(2)37(47-39(46-36)48-55(52,53)33-16-12-14-29(19-33)38(50)51)54-25-31(21-41(6,7)8)43-24-34-44-22-32(23-45-34)49-18-17-42(9,10)26-49/h11-16,19,22-23,31,43H,17-18,20-21,24-26H2,1-10H3,(H,50,51)(H,46,47,48)/t31-/m1/s1
InChIKeyMBYFLPZGEBPBSB-WJOKGBTCSA-N
XLogP7.85
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.03
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244774
3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243337
3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093332
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244052
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243129
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243247
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
3-[[4-[(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-5-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233032
3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243203
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093328
3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242967
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244764

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243398) is 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC(C)(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C.
What is the InChIKey of 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is MBYFLPZGEBPBSB-WJOKGBTCSA-N. The full InChI is InChI=1S/C42H57N7O5S/c1-27-13-11-15-30(20-40(3,4)5)35(27)36-28(2)37(47-39(46-36)48-55(52,53)33-16-12-14-29(19-33)38(50)51)54-25-31(21-41(6,7)8)43-24-34-44-22-32(23-45-34)49-18-17-42(9,10)26-49/h11-16,19,22-23,31,43H,17-18,20-21,24-26H2,1-10H3,(H,50,51)(H,46,47,48)/t31-/m1/s1.
What are the key properties of 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 772.03 g/mol, XLogP of 7.85, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).