4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid

C41H68N4O16 — CID 173136767

IUPAC4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid
SMILESO=CCOCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C41H68N4O16/c46-17-23-57-25-24-53-20-14-43-38(48)32-59-30-27-55-22-16-45-40(50)34-60-31-28-56-21-15-44-39(49)33-58-29-26-54-19-13-42-37(47)8-6-4-2-1-3-5-7-18-61-36-11-9-35(10-12-36)41(51)52/h9-12,17H,1-8,13-16,18-34H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)
InChIKeyZYEYURZYISGPSY-UHFFFAOYSA-N
MW873.01 g/mol
LogP0.68
Rot. Bonds44

About 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid

4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid (PubChem CID 173136767) has the molecular formula C41H68N4O16 and a molecular weight of 873.01 g/mol. Its IUPAC name is 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid.

Molecular Properties

Compound Name4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid
PubChem CID173136767
Molecular FormulaC41H68N4O16
Molecular Weight873.01 g/mol
Exact Mass872.46
IUPAC Name4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid
SMILESO=CCOCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C41H68N4O16/c46-17-23-57-25-24-53-20-14-43-38(48)32-59-30-27-55-22-16-45-40(50)34-60-31-28-56-21-15-44-39(49)33-58-29-26-54-19-13-42-37(47)8-6-4-2-1-3-5-7-18-61-36-11-9-35(10-12-36)41(51)52/h9-12,17H,1-8,13-16,18-34H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)
InChIKeyZYEYURZYISGPSY-UHFFFAOYSA-N
XLogP0.68
TPSA253.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.01
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid with MolForge

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Related Compounds

4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123854899
4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123475266
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
CID 71287684
4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 118011473
[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]-λ2-stannane
CID 175280330
4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
CID 130250639
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
CID 123519248
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 87684764

Frequently Asked Questions

What is the IUPAC name of 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid?
The IUPAC name of 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid (CID 173136767) is 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid.
What is the SMILES notation for 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid?
The canonical SMILES for 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid is O=CCOCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid?
The InChIKey is ZYEYURZYISGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O16/c46-17-23-57-25-24-53-20-14-43-38(48)32-59-30-27-55-22-16-45-40(50)34-60-31-28-56-21-15-44-39(49)33-58-29-26-54-19-13-42-37(47)8-6-4-2-1-3-5-7-18-61-36-11-9-35(10-12-36)41(51)52/h9-12,17H,1-8,13-16,18-34H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52).
What are the key properties of 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid?
4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid has a molecular weight of 873.01 g/mol, XLogP of 0.68, 44 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid is sourced from PubChem (CID 173136767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).