[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

C26H39N5O6S — CID 98398348

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1)n2CC
InChIInChI=1S/C26H39N5O6S/c1-5-30(6-2)38(35,36)20-13-14-22-21(17-20)28-23(31(22)7-3)15-16-24(32)37-18(4)25(33)29-26(34)27-19-11-9-8-10-12-19/h13-14,17-19H,5-12,15-16H2,1-4H3,(H2,27,29,33,34)/t18-/m1/s1
InChIKeyYJEDTBAOIBBICS-GOSISDBHSA-N
MW549.69 g/mol
LogP3.11
Rot. Bonds11

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (PubChem CID 98398348) has the molecular formula C26H39N5O6S and a molecular weight of 549.69 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
PubChem CID98398348
Molecular FormulaC26H39N5O6S
Molecular Weight549.69 g/mol
Exact Mass549.26
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1)n2CC
InChIInChI=1S/C26H39N5O6S/c1-5-30(6-2)38(35,36)20-13-14-22-21(17-20)28-23(31(22)7-3)15-16-24(32)37-18(4)25(33)29-26(34)27-19-11-9-8-10-12-19/h13-14,17-19H,5-12,15-16H2,1-4H3,(H2,27,29,33,34)/t18-/m1/s1
InChIKeyYJEDTBAOIBBICS-GOSISDBHSA-N
XLogP3.11
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cycloheptyl-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 3899402
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 46609591
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 129421454
ethyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoyl-propan-2-ylamino]acetate
CID 55985441
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 112761351
N-(2-cyclohexylethyl)-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 39258133
N-(1-cyanopropan-2-yl)-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 56523492
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673279
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 55327935
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-ethoxyphenyl)propanamide
CID 26736268
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944829

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (CID 98398348) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1)n2CC.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The InChIKey is YJEDTBAOIBBICS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H39N5O6S/c1-5-30(6-2)38(35,36)20-13-14-22-21(17-20)28-23(31(22)7-3)15-16-24(32)37-18(4)25(33)29-26(34)27-19-11-9-8-10-12-19/h13-14,17-19H,5-12,15-16H2,1-4H3,(H2,27,29,33,34)/t18-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate has a molecular weight of 549.69 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 98398348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).