2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid

C22H26N2O8 — CID 3281789

IUPAC2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C(C(=O)O)C(C)C)C(=O)C31
InChIInChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32)
InChIKeyAXVNPMZXOMDWIQ-UHFFFAOYSA-N
MW446.46 g/mol
LogP0.22
Rot. Bonds6

About 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid

2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid (PubChem CID 3281789) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
PubChem CID3281789
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C(C(=O)O)C(C)C)C(=O)C31
InChIInChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32)
InChIKeyAXVNPMZXOMDWIQ-UHFFFAOYSA-N
XLogP0.22
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid (CID 3281789) is 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C(C(=O)O)C(C)C)C(=O)C31.
What is the InChIKey of 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The InChIKey is AXVNPMZXOMDWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid has a molecular weight of 446.46 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 3281789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).