6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol

C46H52EuN8O9S2+ — CID 158227087

IUPAC6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol
SMILESC.CS.CSCC(=O)NCCNC(=O)c1cc(-c2ccco2)cc(CN2CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CC2)n1.[Eu+3]
InChIInChI=1S/C44H46N8O9S.CH4S.CH4.Eu/c1-62-28-41(53)45-8-9-46-42(54)35-22-29(38-5-2-16-59-38)19-32(47-35)25-50-10-12-51(26-33-20-30(39-6-3-17-60-39)23-36(48-33)43(55)56)14-15-52(13-11-50)27-34-21-31(40-7-4-18-61-40)24-37(49-34)44(57)58;1-2;;/h2-7,16-24H,8-15,25-28H2,1H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58);2H,1H3;1H4;/q;;;+3/p-2
InChIKeyGDXQUZSZJLHPHG-UHFFFAOYSA-L
MW1077.07 g/mol
LogP3.59
Rot. Bonds17

About 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol

6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol (PubChem CID 158227087) has the molecular formula C46H52EuN8O9S2+ and a molecular weight of 1077.07 g/mol. Its IUPAC name is 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol.

Molecular Properties

Compound Name6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol
PubChem CID158227087
Molecular FormulaC46H52EuN8O9S2+
Molecular Weight1077.07 g/mol
Exact Mass1077.25
IUPAC Name6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol
SMILESC.CS.CSCC(=O)NCCNC(=O)c1cc(-c2ccco2)cc(CN2CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CC2)n1.[Eu+3]
InChIInChI=1S/C44H46N8O9S.CH4S.CH4.Eu/c1-62-28-41(53)45-8-9-46-42(54)35-22-29(38-5-2-16-59-38)19-32(47-35)25-50-10-12-51(26-33-20-30(39-6-3-17-60-39)23-36(48-33)43(55)56)14-15-52(13-11-50)27-34-21-31(40-7-4-18-61-40)24-37(49-34)44(57)58;1-2;;/h2-7,16-24H,8-15,25-28H2,1H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58);2H,1H3;1H4;/q;;;+3/p-2
InChIKeyGDXQUZSZJLHPHG-UHFFFAOYSA-L
XLogP3.59
TPSA226.27 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.07
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol with MolForge

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Related Compounds

4-(furan-2-yl)pyridine-2,6-dicarboxylic acid
CID 138673812
2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 30486755
5-(furan-2-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 51055335
[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
5-(furan-2-yl)-N-[2-(methylamino)ethyl]-1H-pyrazole-3-carboxamide;hydrochloride
CID 119502872
5-(furan-2-yl)-N-(3-piperazin-1-ylpropyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119393280
5-(furan-2-yl)-N-(2-piperidin-1-ylethyl)-1-propylpyrazole-3-carboxamide
CID 46105059
2-amino-6-(furan-2-yl)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 11737091
N-(2-acetamidoethyl)-2-(furan-2-yl)-1,3-thiazole-4-carboxamide
CID 36709264
N-[3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 37115839
2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide;oxalic acid
CID 71780576
5-(furan-2-yl)-N-pentyl-1H-pyrazole-3-carboxamide
CID 25348232

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol?
The IUPAC name of 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol (CID 158227087) is 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol.
What is the SMILES notation for 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol?
The canonical SMILES for 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol is C.CS.CSCC(=O)NCCNC(=O)c1cc(-c2ccco2)cc(CN2CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CCN(Cc3cc(-c4ccco4)cc(C(=O)[O-])n3)CC2)n1.[Eu+3].
What is the InChIKey of 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol?
The InChIKey is GDXQUZSZJLHPHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H46N8O9S.CH4S.CH4.Eu/c1-62-28-41(53)45-8-9-46-42(54)35-22-29(38-5-2-16-59-38)19-32(47-35)25-50-10-12-51(26-33-20-30(39-6-3-17-60-39)23-36(48-33)43(55)56)14-15-52(13-11-50)27-34-21-31(40-7-4-18-61-40)24-37(49-34)44(57)58;1-2;;/h2-7,16-24H,8-15,25-28H2,1H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58);2H,1H3;1H4;/q;;;+3/p-2.
What are the key properties of 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol?
6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol has a molecular weight of 1077.07 g/mol, XLogP of 3.59, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[6-carboxylato-4-(furan-2-yl)-2-pyridinyl]methyl]-7-[[4-(furan-2-yl)-6-[2-[(2-methylsulfanylacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(furan-2-yl)pyridine-2-carboxylate;europium(3+);methane;methanethiol is sourced from PubChem (CID 158227087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).