[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C18H30N3O4+ — CID 9433332

IUPAC[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H29N3O4/c1-7-19-14(22)10-21(8-2)13(6)17(23)16-11(4)15(12(5)20-16)18(24)25-9-3/h13,20H,7-10H2,1-6H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyMSHPTVRIGPMIAR-CYBMUJFWSA-O
MW352.46 g/mol
LogP0.42
Rot. Bonds9

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

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 9433332) has the molecular formula C18H30N3O4+ and a molecular weight of 352.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID9433332
Molecular FormulaC18H30N3O4+
Molecular Weight352.46 g/mol
Exact Mass352.22
IUPAC Name[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H29N3O4/c1-7-19-14(22)10-21(8-2)13(6)17(23)16-11(4)15(12(5)20-16)18(24)25-9-3/h13,20H,7-10H2,1-6H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyMSHPTVRIGPMIAR-CYBMUJFWSA-O
XLogP0.42
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123912
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711710
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054790
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434096
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 9433332) is [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is MSHPTVRIGPMIAR-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H29N3O4/c1-7-19-14(22)10-21(8-2)13(6)17(23)16-11(4)15(12(5)20-16)18(24)25-9-3/h13,20H,7-10H2,1-6H3,(H,19,22)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 352.46 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 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]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9433332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).