[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C23H27N2O4+ — CID 8755533

IUPAC[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C23H26N2O4/c1-5-28-23(27)19-14(2)20(24-15(19)3)22(26)16(4)25-21(18-12-9-13-29-18)17-10-7-6-8-11-17/h6-13,16,21,24-25H,5H2,1-4H3/p+1/t16-,21+/m1/s1
InChIKeyPHCPTILFIASFOO-IERDGZPVSA-O
MW395.48 g/mol
LogP3.33
Rot. Bonds8

About [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755533) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755533
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C23H26N2O4/c1-5-28-23(27)19-14(2)20(24-15(19)3)22(26)16(4)25-21(18-12-9-13-29-18)17-10-7-6-8-11-17/h6-13,16,21,24-25H,5H2,1-4H3/p+1/t16-,21+/m1/s1
InChIKeyPHCPTILFIASFOO-IERDGZPVSA-O
XLogP3.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866803
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866810
ethyl 5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43004802
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133171
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133173

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755533) is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH2+][C@@H](c2ccccc2)c2ccco2)c1C.
What is the InChIKey of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is PHCPTILFIASFOO-IERDGZPVSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-5-28-23(27)19-14(2)20(24-15(19)3)22(26)16(4)25-21(18-12-9-13-29-18)17-10-7-6-8-11-17/h6-13,16,21,24-25H,5H2,1-4H3/p+1/t16-,21+/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 395.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).