3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C27H45NO13 — CID 154625389

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC1C(=O)C=CC1=O
InChIInChI=1S/C27H45NO13/c29-24-2-3-25(30)23(24)1-4-26(31)28-6-8-35-10-12-37-14-16-39-18-20-41-22-21-40-19-17-38-15-13-36-11-9-34-7-5-27(32)33/h2-3,23H,1,4-22H2,(H,28,31)(H,32,33)
InChIKeyNVSQWQHJSGCMRH-UHFFFAOYSA-N
MW591.65 g/mol
LogP-0.19
Rot. Bonds30

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 154625389) has the molecular formula C27H45NO13 and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID154625389
Molecular FormulaC27H45NO13
Molecular Weight591.65 g/mol
Exact Mass591.29
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC1C(=O)C=CC1=O
InChIInChI=1S/C27H45NO13/c29-24-2-3-25(30)23(24)1-4-26(31)28-6-8-35-10-12-37-14-16-39-18-20-41-22-21-40-19-17-38-15-13-36-11-9-34-7-5-27(32)33/h2-3,23H,1,4-22H2,(H,28,31)(H,32,33)
InChIKeyNVSQWQHJSGCMRH-UHFFFAOYSA-N
XLogP-0.19
TPSA174.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 154625389) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NVSQWQHJSGCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO13/c29-24-2-3-25(30)23(24)1-4-26(31)28-6-8-35-10-12-37-14-16-39-18-20-41-22-21-40-19-17-38-15-13-36-11-9-34-7-5-27(32)33/h2-3,23H,1,4-22H2,(H,28,31)(H,32,33).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 591.65 g/mol, XLogP of -0.19, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 154625389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).