[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium

C23H33N2O4+ — CID 8645844

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
SMILESCCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCC
InChIInChI=1S/C23H32N2O4/c1-8-28-19-11-10-18(12-20(19)29-9-2)14(4)24-16(6)23(27)22-13(3)21(17(7)26)15(5)25-22/h10-12,14,16,24-25H,8-9H2,1-7H3/p+1/t14-,16-/m1/s1
InChIKeyAXFJFXSJKNAMLX-GDBMZVCRSA-O
MW401.53 g/mol
LogP3.53
Rot. Bonds10

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium (PubChem CID 8645844) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
PubChem CID8645844
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
SMILESCCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCC
InChIInChI=1S/C23H32N2O4/c1-8-28-19-11-10-18(12-20(19)29-9-2)14(4)24-16(6)23(27)22-13(3)21(17(7)26)15(5)25-22/h10-12,14,16,24-25H,8-9H2,1-7H3/p+1/t14-,16-/m1/s1
InChIKeyAXFJFXSJKNAMLX-GDBMZVCRSA-O
XLogP3.53
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9410201
4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46653449
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[(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
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639913
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8869777
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866803
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 8743104
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619541

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium (CID 8645844) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium is CCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCC.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium?
The InChIKey is AXFJFXSJKNAMLX-GDBMZVCRSA-O. The full InChI is InChI=1S/C23H32N2O4/c1-8-28-19-11-10-18(12-20(19)29-9-2)14(4)24-16(6)23(27)22-13(3)21(17(7)26)15(5)25-22/h10-12,14,16,24-25H,8-9H2,1-7H3/p+1/t14-,16-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium has a molecular weight of 401.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 8645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).