ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate

C25H43NO7S — CID 54021779

IUPACethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(CS(=O)(=O)CC)C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C25H43NO7S/c1-6-32-21(27)18-10-12-20(13-11-18)26-23(29)25(14-8-9-15-25)16-19(17-34(30,31)7-2)22(28)33-24(3,4)5/h18-20H,6-17H2,1-5H3,(H,26,29)
InChIKeyKZKWWGGCFQBJPX-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.57
Rot. Bonds10

About ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate

ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 54021779) has the molecular formula C25H43NO7S and a molecular weight of 501.69 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate
PubChem CID54021779
Molecular FormulaC25H43NO7S
Molecular Weight501.69 g/mol
Exact Mass501.28
IUPAC Nameethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(CS(=O)(=O)CC)C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C25H43NO7S/c1-6-32-21(27)18-10-12-20(13-11-18)26-23(29)25(14-8-9-15-25)16-19(17-34(30,31)7-2)22(28)33-24(3,4)5/h18-20H,6-17H2,1-5H3,(H,26,29)
InChIKeyKZKWWGGCFQBJPX-UHFFFAOYSA-N
XLogP3.57
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate (CID 54021779) is ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)C2(CC(CS(=O)(=O)CC)C(=O)OC(C)(C)C)CCCC2)CC1.
What is the InChIKey of ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is KZKWWGGCFQBJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7S/c1-6-32-21(27)18-10-12-20(13-11-18)26-23(29)25(14-8-9-15-25)16-19(17-34(30,31)7-2)22(28)33-24(3,4)5/h18-20H,6-17H2,1-5H3,(H,26,29).
What are the key properties of ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 501.69 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 54021779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).