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;bis(N,N-dimethylformamide)

C26H28N4O10 — CID 139066586

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;bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8.2C3H7NO/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;2*1-4(2)3-5/h1-4H,5-8H2,(H,23,24)(H,25,26);2*3H,1-2H3
InChIKeyMGADKWVNDBNZCE-UHFFFAOYSA-N
MW556.53 g/mol
LogP0.39
Rot. Bonds8

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;bis(N,N-dimethylformamide)

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;bis(N,N-dimethylformamide) (PubChem CID 139066586) has the molecular formula C26H28N4O10 and a molecular weight of 556.53 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;bis(N,N-dimethylformamide).

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;bis(N,N-dimethylformamide)
PubChem CID139066586
Molecular FormulaC26H28N4O10
Molecular Weight556.53 g/mol
Exact Mass556.18
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;bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8.2C3H7NO/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;2*1-4(2)3-5/h1-4H,5-8H2,(H,23,24)(H,25,26);2*3H,1-2H3
InChIKeyMGADKWVNDBNZCE-UHFFFAOYSA-N
XLogP0.39
TPSA189.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;bis(N,N-dimethylformamide) 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;bis(N,N-dimethylformamide)?
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;bis(N,N-dimethylformamide) (CID 139066586) 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;bis(N,N-dimethylformamide).
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;bis(N,N-dimethylformamide)?
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;bis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.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;bis(N,N-dimethylformamide)?
The InChIKey is MGADKWVNDBNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O8.2C3H7NO/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;2*1-4(2)3-5/h1-4H,5-8H2,(H,23,24)(H,25,26);2*3H,1-2H3.
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;bis(N,N-dimethylformamide)?
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;bis(N,N-dimethylformamide) has a molecular weight of 556.53 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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;bis(N,N-dimethylformamide) is sourced from PubChem (CID 139066586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).