3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C27H36N2O9 — CID 59257651

IUPAC3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C27H36N2O9/c30-23(31)5-9-34-11-13-36-15-16-37-14-12-35-10-6-28-26(32)22-18-20-17-19-3-1-7-29-8-2-4-21(24(19)29)25(20)38-27(22)33/h17-18H,1-16H2,(H,28,32)(H,30,31)
InChIKeyNXQRXTYIRZZLQI-UHFFFAOYSA-N
MW532.59 g/mol
LogP1.76
Rot. Bonds16

About 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 59257651) has the molecular formula C27H36N2O9 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID59257651
Molecular FormulaC27H36N2O9
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC Name3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C27H36N2O9/c30-23(31)5-9-34-11-13-36-15-16-37-14-12-35-10-6-28-26(32)22-18-20-17-19-3-1-7-29-8-2-4-21(24(19)29)25(20)38-27(22)33/h17-18H,1-16H2,(H,28,32)(H,30,31)
InChIKeyNXQRXTYIRZZLQI-UHFFFAOYSA-N
XLogP1.76
TPSA136.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 59257651) is 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NXQRXTYIRZZLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O9/c30-23(31)5-9-34-11-13-36-15-16-37-14-12-35-10-6-28-26(32)22-18-20-17-19-3-1-7-29-8-2-4-21(24(19)29)25(20)38-27(22)33/h17-18H,1-16H2,(H,28,32)(H,30,31).
What are the key properties of 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 532.59 g/mol, XLogP of 1.76, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 59257651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).