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

C23H26Ac4N2O9 — CID 59047661

IUPACactinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C23H26N2O9.4Ac/c1-12(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;;;;/h3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);;;;
InChIKeyTWFBHFYRGHMHOL-UHFFFAOYSA-N
MW1382.47 g/mol
LogP0.42
Rot. Bonds10

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

actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate (PubChem CID 59047661) has the molecular formula C23H26Ac4N2O9 and a molecular weight of 1382.47 g/mol. Its IUPAC name is actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate.

Molecular Properties

Compound Nameactinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
PubChem CID59047661
Molecular FormulaC23H26Ac4N2O9
Molecular Weight1382.47 g/mol
Exact Mass1382.27
IUPAC Nameactinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C23H26N2O9.4Ac/c1-12(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;;;;/h3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);;;;
InChIKeyTWFBHFYRGHMHOL-UHFFFAOYSA-N
XLogP0.42
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.47
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
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
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
CID 101226418
CID 101226418
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175

Frequently Asked Questions

What is the IUPAC name of actinium;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;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate (CID 59047661) is actinium;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;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;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate is 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].
What is the InChIKey of actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
The InChIKey is TWFBHFYRGHMHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O9.4Ac/c1-12(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;;;;/h3-6,9-10,15-16,27-30H,7-8,11H2,1-2H3,(H,24,31)(H,25,32);;;;.
What are the key properties of actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate?
actinium;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 1382.47 g/mol, XLogP of 0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;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 59047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).