2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid

C26H32N4O6S — CID 10208616

IUPAC2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid
SMILESCN(C)C(=O)Nc1ccc(CC(NC(=O)C2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H32N4O6S/c1-29(2)26(34)27-19-12-8-17(9-13-19)16-22(25(32)33)28-24(31)23-18-10-14-20(15-11-18)30(23)37(35,36)21-6-4-3-5-7-21/h3-9,12-13,18,20,22-23H,10-11,14-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33)
InChIKeyVJLFKRQYXVCVTA-UHFFFAOYSA-N
MW528.63 g/mol
LogP2.52
Rot. Bonds8

About 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid

2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 10208616) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid
PubChem CID10208616
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid
SMILESCN(C)C(=O)Nc1ccc(CC(NC(=O)C2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H32N4O6S/c1-29(2)26(34)27-19-12-8-17(9-13-19)16-22(25(32)33)28-24(31)23-18-10-14-20(15-11-18)30(23)37(35,36)21-6-4-3-5-7-21/h3-9,12-13,18,20,22-23H,10-11,14-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33)
InChIKeyVJLFKRQYXVCVTA-UHFFFAOYSA-N
XLogP2.52
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
CID 10281949
methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
CID 138632600
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid
CID 10211277
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl)amino]propanoic acid
CID 10189325
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(2S)-2-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 11852668
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
CID 135377137
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid (CID 10208616) is 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid is CN(C)C(=O)Nc1ccc(CC(NC(=O)C2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is VJLFKRQYXVCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-29(2)26(34)27-19-12-8-17(9-13-19)16-22(25(32)33)28-24(31)23-18-10-14-20(15-11-18)30(23)37(35,36)21-6-4-3-5-7-21/h3-9,12-13,18,20,22-23H,10-11,14-16H2,1-2H3,(H,27,34)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid?
2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 528.63 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 10208616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).