deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane

C18H30IN4O7- — CID 159487856

IUPACdeuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane
SMILESC.CN.CNC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[2H][I-]C
InChIInChI=1S/C8H10N2O3.C7H7NO4.CH4I.CH5N.CH4/c1-9-6(11)4-5-10-7(12)2-3-8(10)13;9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2;/h2-3H,4-5H2,1H3,(H,9,11);1-2H,3-4H2,(H,11,12);2H,1H3;2H2,1H3;1H4/q;;-1;;/i;;2D;;
InChIKeyBIUONFXARPTHQO-MDKYHYMRSA-N
MW542.37 g/mol
LogP-4.45
Rot. Bonds6

About deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane

deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane (PubChem CID 159487856) has the molecular formula C18H30IN4O7- and a molecular weight of 542.37 g/mol. Its IUPAC name is deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane.

Molecular Properties

Compound Namedeuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane
PubChem CID159487856
Molecular FormulaC18H30IN4O7-
Molecular Weight542.37 g/mol
Exact Mass542.12
IUPAC Namedeuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane
SMILESC.CN.CNC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[2H][I-]C
InChIInChI=1S/C8H10N2O3.C7H7NO4.CH4I.CH5N.CH4/c1-9-6(11)4-5-10-7(12)2-3-8(10)13;9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2;/h2-3H,4-5H2,1H3,(H,9,11);1-2H,3-4H2,(H,11,12);2H,1H3;2H2,1H3;1H4/q;;-1;;/i;;2D;;
InChIKeyBIUONFXARPTHQO-MDKYHYMRSA-N
XLogP-4.45
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 5-4.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 90457244
3-(Butylamino)propanoic acid;pyrrole-2,5-dione
CID 117899956
3-(3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoic acid
CID 130246061
2-Carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium
CID 145223433
butylazanium;N-butyl-3-(2,5-dioxopyrrol-1-yl)propanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;pyrrolidine-2,5-dione
CID 158037053
deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine
CID 160693206
N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 164869584
3-[[2-[[2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid
CID 171479188
Bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
CID 20740628
3-(But-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium
CID 141191410

Frequently Asked Questions

What is the IUPAC name of deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane?
The IUPAC name of deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane (CID 159487856) is deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane.
What is the SMILES notation for deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane?
The canonical SMILES for deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane is C.CN.CNC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.[2H][I-]C.
What is the InChIKey of deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane?
The InChIKey is BIUONFXARPTHQO-MDKYHYMRSA-N. The full InChI is InChI=1S/C8H10N2O3.C7H7NO4.CH4I.CH5N.CH4/c1-9-6(11)4-5-10-7(12)2-3-8(10)13;9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2;/h2-3H,4-5H2,1H3,(H,9,11);1-2H,3-4H2,(H,11,12);2H,1H3;2H2,1H3;1H4/q;;-1;;/i;;2D;;.
What are the key properties of deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane?
deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane has a molecular weight of 542.37 g/mol, XLogP of -4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane is sourced from PubChem (CID 159487856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).