[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C24H32N2O6S — CID 47008549

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)c(C)n1Cc1ccco1
InChIInChI=1S/C24H32N2O6S/c1-17-13-22(18(2)25(17)14-21-9-6-11-31-21)24(28)32-15-23(27)26(19-7-4-3-5-8-19)20-10-12-33(29,30)16-20/h6,9,11,13,19-20H,3-5,7-8,10,12,14-16H2,1-2H3
InChIKeyNGPCNVDHOBXUDO-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.25
Rot. Bonds7

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 47008549) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID47008549
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)c(C)n1Cc1ccco1
InChIInChI=1S/C24H32N2O6S/c1-17-13-22(18(2)25(17)14-21-9-6-11-31-21)24(28)32-15-23(27)26(19-7-4-3-5-8-19)20-10-12-33(29,30)16-20/h6,9,11,13,19-20H,3-5,7-8,10,12,14-16H2,1-2H3
InChIKeyNGPCNVDHOBXUDO-UHFFFAOYSA-N
XLogP3.25
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8648689
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732327
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 47008549) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NGPCNVDHOBXUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-17-13-22(18(2)25(17)14-21-9-6-11-31-21)24(28)32-15-23(27)26(19-7-4-3-5-8-19)20-10-12-33(29,30)16-20/h6,9,11,13,19-20H,3-5,7-8,10,12,14-16H2,1-2H3.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 47008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).