3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium

C16H29N4O4+ — CID 90858628

IUPAC3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium
SMILESCNC(=O)C(CC(=O)NCCC[N+](C)(C)C)n1c(O)cc(C)c1O
InChIInChI=1S/C16H28N4O4/c1-11-9-14(22)19(16(11)24)12(15(23)17-2)10-13(21)18-7-6-8-20(3,4)5/h9,12H,6-8,10H2,1-5H3,(H3-,17,18,21,22,23,24)/p+1
InChIKeyMORHTDGAPNBENN-UHFFFAOYSA-O
MW341.43 g/mol
LogP0.10
Rot. Bonds8

About 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium

3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium (PubChem CID 90858628) has the molecular formula C16H29N4O4+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium
PubChem CID90858628
Molecular FormulaC16H29N4O4+
Molecular Weight341.43 g/mol
Exact Mass341.22
IUPAC Name3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium
SMILESCNC(=O)C(CC(=O)NCCC[N+](C)(C)C)n1c(O)cc(C)c1O
InChIInChI=1S/C16H28N4O4/c1-11-9-14(22)19(16(11)24)12(15(23)17-2)10-13(21)18-7-6-8-20(3,4)5/h9,12H,6-8,10H2,1-5H3,(H3-,17,18,21,22,23,24)/p+1
InChIKeyMORHTDGAPNBENN-UHFFFAOYSA-O
XLogP0.10
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[2-(methylamino)ethyl]pyrrole-2,5-diol
CID 53700085
3-(2,5-Dihydroxypyrrol-1-yl)pyrrolidin-2-one
CID 54111603
N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-2-methylprop-2-enamide
CID 54146652
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
2-(2,5-Dihydroxypyrrol-1-yl)butanediamide
CID 54360136
(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 57303384
(2,5-Dihydroxypyrrol-1-yl) 4-[[1-(1-amino-1-oxobutan-2-yl)-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoate
CID 90696140
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-propylpropanamide
CID 90740310
(2,5-dihydroxypyrrol-1-yl) 4-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoate
CID 90768376
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-(6-oxoheptyl)propanamide
CID 90809410
4-(2,5-dihydroxypyrrol-1-yl)-N-methylbutanamide
CID 90861012

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium (CID 90858628) is 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium is CNC(=O)C(CC(=O)NCCC[N+](C)(C)C)n1c(O)cc(C)c1O.
What is the InChIKey of 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium?
The InChIKey is MORHTDGAPNBENN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N4O4/c1-11-9-14(22)19(16(11)24)12(15(23)17-2)10-13(21)18-7-6-8-20(3,4)5/h9,12H,6-8,10H2,1-5H3,(H3-,17,18,21,22,23,24)/p+1.
What are the key properties of 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium?
3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium has a molecular weight of 341.43 g/mol, XLogP of 0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-4-(methylamino)-4-oxobutanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 90858628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).