actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate

C52H74Ac8N6O18 — CID 161077033

IUPACactinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
SMILESC.C.C.C.COC(=O)C(C)(Cc1ccc(O)c(O)c1)NNC(=O)CC(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(C)=O.COC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C25H32N4O9.C23H26N2O9.4CH4.8Ac/c1-14(30)24(2,12-15-5-7-17(31)19(33)9-15)28-26-21(35)11-22(36)27-29-25(3,23(37)38-4)13-16-6-8-18(32)20(34)10-16;1-12(26)15(7-13-3-5-17(27)19(29)9-13)24-21(31)11-22(32)25-16(23(33)34-2)8-14-4-6-18(28)20(30)10-14;;;;;;;;;;;;/h5-10,28-29,31-34H,11-13H2,1-4H3,(H,26,35)(H,27,36);3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);4*1H4;;;;;;;;
InChIKeyKOERWBYJNIVDPA-UHFFFAOYSA-N
MW2887.19 g/mol
LogP3.17
Rot. Bonds22

About actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate

actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate (PubChem CID 161077033) has the molecular formula C52H74Ac8N6O18 and a molecular weight of 2887.19 g/mol. Its IUPAC name is actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate.

Molecular Properties

Compound Nameactinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
PubChem CID161077033
Molecular FormulaC52H74Ac8N6O18
Molecular Weight2887.19 g/mol
Exact Mass2886.73
IUPAC Nameactinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
SMILESC.C.C.C.COC(=O)C(C)(Cc1ccc(O)c(O)c1)NNC(=O)CC(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(C)=O.COC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C25H32N4O9.C23H26N2O9.4CH4.8Ac/c1-14(30)24(2,12-15-5-7-17(31)19(33)9-15)28-26-21(35)11-22(36)27-29-25(3,23(37)38-4)13-16-6-8-18(32)20(34)10-16;1-12(26)15(7-13-3-5-17(27)19(29)9-13)24-21(31)11-22(32)25-16(23(33)34-2)8-14-4-6-18(28)20(30)10-14;;;;;;;;;;;;/h5-10,28-29,31-34H,11-13H2,1-4H3,(H,26,35)(H,27,36);3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);4*1H4;;;;;;;;
InChIKeyKOERWBYJNIVDPA-UHFFFAOYSA-N
XLogP3.17
TPSA389.04 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002887.19
LogP ≤ 53.17
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
The IUPAC name of actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate (CID 161077033) is actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate.
What is the SMILES notation for actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
The canonical SMILES for actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate is C.C.C.C.COC(=O)C(C)(Cc1ccc(O)c(O)c1)NNC(=O)CC(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(C)=O.COC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
The InChIKey is KOERWBYJNIVDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O9.C23H26N2O9.4CH4.8Ac/c1-14(30)24(2,12-15-5-7-17(31)19(33)9-15)28-26-21(35)11-22(36)27-29-25(3,23(37)38-4)13-16-6-8-18(32)20(34)10-16;1-12(26)15(7-13-3-5-17(27)19(29)9-13)24-21(31)11-22(32)25-16(23(33)34-2)8-14-4-6-18(28)20(30)10-14;;;;;;;;;;;;/h5-10,28-29,31-34H,11-13H2,1-4H3,(H,26,35)(H,27,36);3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);4*1H4;;;;;;;;.
What are the key properties of actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate has a molecular weight of 2887.19 g/mol, XLogP of 3.17, 22 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methane;methyl 3-(3,4-dihydroxyphenyl)-2-[2-[3-[2-[1-(3,4-dihydroxyphenyl)-2-methyl-3-oxobutan-2-yl]hydrazinyl]-3-oxopropanoyl]hydrazinyl]-2-methylpropanoate;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate is sourced from PubChem (CID 161077033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).