3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C59H85N3O26 — CID 135345436

IUPAC3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)COc1cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(-c2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C59H85N3O26/c63-53(60-9-15-76-21-27-82-33-30-79-24-18-73-12-6-56(66)67)43-85-50-37-47(36-49(40-50)59(72)88-42-46-4-2-1-3-5-46)48-38-51(86-44-54(64)61-10-16-77-22-28-83-34-31-80-25-19-74-13-7-57(68)69)41-52(39-48)87-45-55(65)62-11-17-78-23-29-84-35-32-81-26-20-75-14-8-58(70)71/h1-5,36-41H,6-35,42-45H2,(H,60,63)(H,61,64)(H,62,65)(H,66,67)(H,68,69)(H,70,71)
InChIKeyKAJBBVJQWPXLPD-UHFFFAOYSA-N
MW1252.32 g/mol
LogP1.82
Rot. Bonds58

About 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 135345436) has the molecular formula C59H85N3O26 and a molecular weight of 1252.32 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID135345436
Molecular FormulaC59H85N3O26
Molecular Weight1252.32 g/mol
Exact Mass1251.54
IUPAC Name3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)COc1cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(-c2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C59H85N3O26/c63-53(60-9-15-76-21-27-82-33-30-79-24-18-73-12-6-56(66)67)43-85-50-37-47(36-49(40-50)59(72)88-42-46-4-2-1-3-5-46)48-38-51(86-44-54(64)61-10-16-77-22-28-83-34-31-80-25-19-74-13-7-57(68)69)41-52(39-48)87-45-55(65)62-11-17-78-23-29-84-35-32-81-26-20-75-14-8-58(70)71/h1-5,36-41H,6-35,42-45H2,(H,60,63)(H,61,64)(H,62,65)(H,66,67)(H,68,69)(H,70,71)
InChIKeyKAJBBVJQWPXLPD-UHFFFAOYSA-N
XLogP1.82
TPSA363.95 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds58
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.32
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]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-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 135345436) is 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)COc1cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(-c2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is KAJBBVJQWPXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85N3O26/c63-53(60-9-15-76-21-27-82-33-30-79-24-18-73-12-6-56(66)67)43-85-50-37-47(36-49(40-50)59(72)88-42-46-4-2-1-3-5-46)48-38-51(86-44-54(64)61-10-16-77-22-28-83-34-31-80-25-19-74-13-7-57(68)69)41-52(39-48)87-45-55(65)62-11-17-78-23-29-84-35-32-81-26-20-75-14-8-58(70)71/h1-5,36-41H,6-35,42-45H2,(H,60,63)(H,61,64)(H,62,65)(H,66,67)(H,68,69)(H,70,71).
What are the key properties of 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1252.32 g/mol, XLogP of 1.82, 58 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 135345436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).