2VN

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

Created: 2014-02-26
Last modified:  2018-12-26

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count0
Bond Count83
Aromatic Bond Count6
2D diagram of 2VN
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Chemical Component Summary

Name2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
Systematic Name (OpenEye OEToolkits)2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid
FormulaC29 H46 N2 O3 S
Molecular Weight502.752
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1CCCCC1)N(CCc2ccc(SC(C(=O)O)(C)C)cc2)CCCCC3CCCCC3
SMILESCACTVS3.385CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
Canonical SMILESCACTVS3.385 CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
InChIInChI1.03 InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyInChI1.03 PKNYXWMTHFMHKD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL21241
PubChem 3392731
ChEMBL CHEMBL21241
ChEBI CHEBI:70778