ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate

C27H36N2O7S — CID 90168595

IUPACethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2C2=CCCCC2)c1
InChIInChI=1S/C27H36N2O7S/c1-6-34-25(30)19-35-22-13-10-14-23(16-22)37(32,33)29-18-20(15-24(29)21-11-8-7-9-12-21)17-28(5)26(31)36-27(2,3)4/h10-11,13-16,18H,6-9,12,17,19H2,1-5H3
InChIKeyGKODZFSRMOYXSQ-UHFFFAOYSA-N
MW532.66 g/mol
LogP4.99
Rot. Bonds9

About ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate

ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (PubChem CID 90168595) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
PubChem CID90168595
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Nameethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2C2=CCCCC2)c1
InChIInChI=1S/C27H36N2O7S/c1-6-34-25(30)19-35-22-13-10-14-23(16-22)37(32,33)29-18-20(15-24(29)21-11-8-7-9-12-21)17-28(5)26(31)36-27(2,3)4/h10-11,13-16,18H,6-9,12,17,19H2,1-5H3
InChIKeyGKODZFSRMOYXSQ-UHFFFAOYSA-N
XLogP4.99
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (CID 90168595) is ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is CCOC(=O)COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2C2=CCCCC2)c1.
What is the InChIKey of ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The InChIKey is GKODZFSRMOYXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-6-34-25(30)19-35-22-13-10-14-23(16-22)37(32,33)29-18-20(15-24(29)21-11-8-7-9-12-21)17-28(5)26(31)36-27(2,3)4/h10-11,13-16,18H,6-9,12,17,19H2,1-5H3.
What are the key properties of ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 532.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(cyclohexen-1-yl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 90168595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).