18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C45H89N3O15 — CID 145081788

IUPAC18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C45H89N3O15/c46-19-21-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-58-32-33-59-34-35-60-36-37-61-38-39-62-40-41-63-42-48-44(50)17-15-20-47-43(49)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-45(51)52/h1-42,46H2,(H,47,49)(H,48,50)(H,51,52)
InChIKeyXZCAPPUIWGBFGG-UHFFFAOYSA-N
MW912.21 g/mol
LogP4.42
Rot. Bonds55

About 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 145081788) has the molecular formula C45H89N3O15 and a molecular weight of 912.21 g/mol. Its IUPAC name is 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID145081788
Molecular FormulaC45H89N3O15
Molecular Weight912.21 g/mol
Exact Mass911.63
IUPAC Name18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C45H89N3O15/c46-19-21-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-58-32-33-59-34-35-60-36-37-61-38-39-62-40-41-63-42-48-44(50)17-15-20-47-43(49)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-45(51)52/h1-42,46H2,(H,47,49)(H,48,50)(H,51,52)
InChIKeyXZCAPPUIWGBFGG-UHFFFAOYSA-N
XLogP4.42
TPSA223.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds55
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.21
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

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CID 178049768
5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 89212622
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-9-hydroxynonanamide
CID 155740106
2-(2-aminoethoxy)ethanol;decanoic acid;N-[2-(2-hydroxyethoxy)ethyl]decanamide
CID 166636671
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 145081788) is 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is XZCAPPUIWGBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3O15/c46-19-21-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-58-32-33-59-34-35-60-36-37-61-38-39-62-40-41-63-42-48-44(50)17-15-20-47-43(49)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-45(51)52/h1-42,46H2,(H,47,49)(H,48,50)(H,51,52).
What are the key properties of 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 912.21 g/mol, XLogP of 4.42, 55 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 145081788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).