3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid

C20H14N2O8 — CID 2925156

IUPAC3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)
InChIKeyZEZKVZVQCFLZIA-UHFFFAOYSA-N
MW410.34 g/mol
LogP0.98
Rot. Bonds6

About 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid

3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid (PubChem CID 2925156) has the molecular formula C20H14N2O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid
PubChem CID2925156
Molecular FormulaC20H14N2O8
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)
InChIKeyZEZKVZVQCFLZIA-UHFFFAOYSA-N
XLogP0.98
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid?
The IUPAC name of 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid (CID 2925156) is 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid.
What is the SMILES notation for 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid?
The canonical SMILES for 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(=O)O)C3=O.
What is the InChIKey of 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid?
The InChIKey is ZEZKVZVQCFLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26).
What are the key properties of 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid?
3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid has a molecular weight of 410.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(2-carboxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoic acid is sourced from PubChem (CID 2925156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).