[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

C24H36N4O5S — CID 129421454

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H36N4O5S/c1-7-27-21-12-11-19(34(31,32)26(5)6)15-20(21)25-22(27)13-14-23(29)33-18(4)24(30)28-16(2)9-8-10-17(28)3/h11-12,15-18H,7-10,13-14H2,1-6H3/t16-,17-,18-/m1/s1
InChIKeyQPKUNUUQUWGHEC-KZNAEPCWSA-N
MW492.64 g/mol
LogP2.96
Rot. Bonds8

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (PubChem CID 129421454) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
PubChem CID129421454
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H36N4O5S/c1-7-27-21-12-11-19(34(31,32)26(5)6)15-20(21)25-22(27)13-14-23(29)33-18(4)24(30)28-16(2)9-8-10-17(28)3/h11-12,15-18H,7-10,13-14H2,1-6H3/t16-,17-,18-/m1/s1
InChIKeyQPKUNUUQUWGHEC-KZNAEPCWSA-N
XLogP2.96
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 98398348
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 26096915
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42977393
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 46797564

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (CID 129421454) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is CCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The InChIKey is QPKUNUUQUWGHEC-KZNAEPCWSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-7-27-21-12-11-19(34(31,32)26(5)6)15-20(21)25-22(27)13-14-23(29)33-18(4)24(30)28-16(2)9-8-10-17(28)3/h11-12,15-18H,7-10,13-14H2,1-6H3/t16-,17-,18-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate has a molecular weight of 492.64 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 129421454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).