[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate

C28H39N5O7S — CID 176736331

IUPAC[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(COC(=O)NC4CC4)CC3)cc2)C1=O
InChIInChI=1S/C28H39N5O7S/c1-3-24-18(2)16-33(25(24)34)27(36)29-15-14-19-6-12-23(13-7-19)41(38,39)32-26(35)30-21-8-4-20(5-9-21)17-40-28(37)31-22-10-11-22/h6-7,12-13,20-22H,3-5,8-11,14-17H2,1-2H3,(H,29,36)(H,31,37)(H2,30,32,35)
InChIKeyWPUJZGXFVGUMOR-UHFFFAOYSA-N
MW589.72 g/mol
LogP2.94
Rot. Bonds10

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

[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate (PubChem CID 176736331) has the molecular formula C28H39N5O7S and a molecular weight of 589.72 g/mol. Its IUPAC name is [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate.

Molecular Properties

Compound Name[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
PubChem CID176736331
Molecular FormulaC28H39N5O7S
Molecular Weight589.72 g/mol
Exact Mass589.26
IUPAC Name[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(COC(=O)NC4CC4)CC3)cc2)C1=O
InChIInChI=1S/C28H39N5O7S/c1-3-24-18(2)16-33(25(24)34)27(36)29-15-14-19-6-12-23(13-7-19)41(38,39)32-26(35)30-21-8-4-20(5-9-21)17-40-28(37)31-22-10-11-22/h6-7,12-13,20-22H,3-5,8-11,14-17H2,1-2H3,(H,29,36)(H,31,37)(H2,30,32,35)
InChIKeyWPUJZGXFVGUMOR-UHFFFAOYSA-N
XLogP2.94
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate?
The IUPAC name of [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate (CID 176736331) is [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate.
What is the SMILES notation for [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate?
The canonical SMILES for [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(COC(=O)NC4CC4)CC3)cc2)C1=O.
What is the InChIKey of [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate?
The InChIKey is WPUJZGXFVGUMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O7S/c1-3-24-18(2)16-33(25(24)34)27(36)29-15-14-19-6-12-23(13-7-19)41(38,39)32-26(35)30-21-8-4-20(5-9-21)17-40-28(37)31-22-10-11-22/h6-7,12-13,20-22H,3-5,8-11,14-17H2,1-2H3,(H,29,36)(H,31,37)(H2,30,32,35).
What are the key properties of [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate?
[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate has a molecular weight of 589.72 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate is sourced from PubChem (CID 176736331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).