3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C56H84N4O23S2 — CID 58114818

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccc(NCC)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+
InChIKeySBZBVZJIAVZXMT-BINQCOMASA-N
MW1245.43 g/mol
LogP3.69
Rot. Bonds50

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 58114818) has the molecular formula C56H84N4O23S2 and a molecular weight of 1245.43 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID58114818
Molecular FormulaC56H84N4O23S2
Molecular Weight1245.43 g/mol
Exact Mass1244.50
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccc(NCC)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+
InChIKeySBZBVZJIAVZXMT-BINQCOMASA-N
XLogP3.69
TPSA343.74 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.43
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 58114818) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3ccc(NCC)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SBZBVZJIAVZXMT-BINQCOMASA-N. The full InChI is InChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1245.43 g/mol, XLogP of 3.69, 50 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 58114818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).