[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium

C22H25N4O2+ — CID 8519997

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
SMILESCc1c(C#N)c(NC(=O)C[NH2+][C@H](C)c2ccccc2)n(Cc2ccco2)c1C
InChIInChI=1S/C22H24N4O2/c1-15-17(3)26(14-19-10-7-11-28-19)22(20(15)12-23)25-21(27)13-24-16(2)18-8-5-4-6-9-18/h4-11,16,24H,13-14H2,1-3H3,(H,25,27)/p+1/t16-/m1/s1
InChIKeyRGSNJHJRINWTKU-MRXNPFEDSA-O
MW377.47 g/mol
LogP2.88
Rot. Bonds7

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium (PubChem CID 8519997) has the molecular formula C22H25N4O2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
PubChem CID8519997
Molecular FormulaC22H25N4O2+
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
SMILESCc1c(C#N)c(NC(=O)C[NH2+][C@H](C)c2ccccc2)n(Cc2ccco2)c1C
InChIInChI=1S/C22H24N4O2/c1-15-17(3)26(14-19-10-7-11-28-19)22(20(15)12-23)25-21(27)13-24-16(2)18-8-5-4-6-9-18/h4-11,16,24H,13-14H2,1-3H3,(H,25,27)/p+1/t16-/m1/s1
InChIKeyRGSNJHJRINWTKU-MRXNPFEDSA-O
XLogP2.88
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248540
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 46821894
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
CID 99171882
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 4809247
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55984540

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium (CID 8519997) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium is Cc1c(C#N)c(NC(=O)C[NH2+][C@H](C)c2ccccc2)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is RGSNJHJRINWTKU-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H24N4O2/c1-15-17(3)26(14-19-10-7-11-28-19)22(20(15)12-23)25-21(27)13-24-16(2)18-8-5-4-6-9-18/h4-11,16,24H,13-14H2,1-3H3,(H,25,27)/p+1/t16-/m1/s1.
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 377.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 8519997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).