dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate

C25H26N2O10 — CID 4100677

IUPACdimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C25H26N2O10/c1-34-22(30)14-8-15(23(31)35-2)11-18(10-14)26-20(28)6-5-7-21(29)27-19-12-16(24(32)36-3)9-17(13-19)25(33)37-4/h8-13H,5-7H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyMSGZWKWKRRGOMD-UHFFFAOYSA-N
MW514.49 g/mol
LogP2.58
Rot. Bonds10

About dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 4100677) has the molecular formula C25H26N2O10 and a molecular weight of 514.49 g/mol. Its IUPAC name is dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID4100677
Molecular FormulaC25H26N2O10
Molecular Weight514.49 g/mol
Exact Mass514.16
IUPAC Namedimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C25H26N2O10/c1-34-22(30)14-8-15(23(31)35-2)11-18(10-14)26-20(28)6-5-7-21(29)27-19-12-16(24(32)36-3)9-17(13-19)25(33)37-4/h8-13H,5-7H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyMSGZWKWKRRGOMD-UHFFFAOYSA-N
XLogP2.58
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 26364910

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate (CID 4100677) is dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MSGZWKWKRRGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O10/c1-34-22(30)14-8-15(23(31)35-2)11-18(10-14)26-20(28)6-5-7-21(29)27-19-12-16(24(32)36-3)9-17(13-19)25(33)37-4/h8-13H,5-7H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 514.49 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4100677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).