[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C25H27N5O5 — CID 55426931

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2NC(=O)NC(C)C)n(Cc2ccco2)c1C
InChIInChI=1S/C25H27N5O5/c1-15(2)27-25(33)28-21-10-6-5-9-19(21)24(32)35-14-22(31)29-23-20(12-26)16(3)17(4)30(23)13-18-8-7-11-34-18/h5-11,15H,13-14H2,1-4H3,(H,29,31)(H2,27,28,33)
InChIKeyQOMOJMZTYNTMGD-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.94
Rot. Bonds8

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 55426931) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID55426931
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2NC(=O)NC(C)C)n(Cc2ccco2)c1C
InChIInChI=1S/C25H27N5O5/c1-15(2)27-25(33)28-21-10-6-5-9-19(21)24(32)35-14-22(31)29-23-20(12-26)16(3)17(4)30(23)13-18-8-7-11-34-18/h5-11,15H,13-14H2,1-4H3,(H,29,31)(H2,27,28,33)
InChIKeyQOMOJMZTYNTMGD-UHFFFAOYSA-N
XLogP3.94
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 46821894
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 30565573
[2-(2-cyanoanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731588
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-acetamidopropanoate
CID 7627794
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 46660284
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27452001
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8519997
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630426
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730289
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 55426931) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2NC(=O)NC(C)C)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is QOMOJMZTYNTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-15(2)27-25(33)28-21-10-6-5-9-19(21)24(32)35-14-22(31)29-23-20(12-26)16(3)17(4)30(23)13-18-8-7-11-34-18/h5-11,15H,13-14H2,1-4H3,(H,29,31)(H2,27,28,33).
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 477.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 55426931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).