methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate

C25H34N4O7S — CID 176736344

IUPACmethyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C(=O)OC)CC3)cc2)C1=O
InChIInChI=1S/C25H34N4O7S/c1-4-21-16(2)15-29(22(21)30)25(33)26-14-13-17-5-11-20(12-6-17)37(34,35)28-24(32)27-19-9-7-18(8-10-19)23(31)36-3/h5-6,11-12,18-19H,4,7-10,13-15H2,1-3H3,(H,26,33)(H2,27,28,32)
InChIKeyNEFNUTHGGGBEEJ-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.23
Rot. Bonds8

About methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate

methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate (PubChem CID 176736344) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
PubChem CID176736344
Molecular FormulaC25H34N4O7S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Namemethyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C(=O)OC)CC3)cc2)C1=O
InChIInChI=1S/C25H34N4O7S/c1-4-21-16(2)15-29(22(21)30)25(33)26-14-13-17-5-11-20(12-6-17)37(34,35)28-24(32)27-19-9-7-18(8-10-19)23(31)36-3/h5-6,11-12,18-19H,4,7-10,13-15H2,1-3H3,(H,26,33)(H2,27,28,32)
InChIKeyNEFNUTHGGGBEEJ-UHFFFAOYSA-N
XLogP2.23
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
CID 176736331
4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;4-methylcyclohexan-1-amine;methyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate;triiodovanadium;hydroiodide
CID 161482197
N-[2-[4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 176736322
4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 70809341
4-ethyl-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 122499873
3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide
CID 102056034
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
4-ethyl-3-methyl-5-oxo-N-[2-(4-pyrrol-1-ylsulfonylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 166444899
4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 87413551
ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
CID 46781538
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 42641294
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 56638621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate (CID 176736344) is methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C(=O)OC)CC3)cc2)C1=O.
What is the InChIKey of methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate?
The InChIKey is NEFNUTHGGGBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-4-21-16(2)15-29(22(21)30)25(33)26-14-13-17-5-11-20(12-6-17)37(34,35)28-24(32)27-19-9-7-18(8-10-19)23(31)36-3/h5-6,11-12,18-19H,4,7-10,13-15H2,1-3H3,(H,26,33)(H2,27,28,32).
What are the key properties of methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate?
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 176736344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).