[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C25H38N4O5S — CID 129419128

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)n2C
InChIInChI=1S/C25H38N4O5S/c1-6-29(7-2)35(32,33)19-11-12-22-21(15-19)26-23(28(22)5)13-14-25(31)34-16-24(30)27-20-10-8-9-17(3)18(20)4/h11-12,15,17-18,20H,6-10,13-14,16H2,1-5H3,(H,27,30)/t17-,18+,20+/m0/s1
InChIKeyATAMOSSHEZJBPU-NLWGTHIKSA-N
MW506.67 g/mol
LogP3.02
Rot. Bonds10

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 129419128) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID129419128
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)n2C
InChIInChI=1S/C25H38N4O5S/c1-6-29(7-2)35(32,33)19-11-12-22-21(15-19)26-23(28(22)5)13-14-25(31)34-16-24(30)27-20-10-8-9-17(3)18(20)4/h11-12,15,17-18,20H,6-10,13-14,16H2,1-5H3,(H,27,30)/t17-,18+,20+/m0/s1
InChIKeyATAMOSSHEZJBPU-NLWGTHIKSA-N
XLogP3.02
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate with MolForge

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 25388498
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 25388557
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 3601726
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(oxolan-3-ylmethyl)propanamide
CID 55659140
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
(2,4-dimethylphenyl) 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 39489569
N-(2-methylcyclohexyl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 43008041
N,N-diethyl-1-methyl-2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]benzimidazole-5-sulfonamide
CID 43007561
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 46666978

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 129419128) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)n2C.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is ATAMOSSHEZJBPU-NLWGTHIKSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-6-29(7-2)35(32,33)19-11-12-22-21(15-19)26-23(28(22)5)13-14-25(31)34-16-24(30)27-20-10-8-9-17(3)18(20)4/h11-12,15,17-18,20H,6-10,13-14,16H2,1-5H3,(H,27,30)/t17-,18+,20+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 506.67 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 129419128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).