18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C41H73N5O14 — CID 139387538

IUPAC18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H73N5O14/c47-31-34(19-20-41(55)56)46-37(50)30-45-39(52)33-60-29-27-58-25-23-44-38(51)32-59-28-26-57-24-22-43-36(49)17-15-21-42-35(48)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-40(53)54/h31,34H,1-30,32-33H2,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,53,54)(H,55,56)
InChIKeyJYCKEOPURGSWAS-UHFFFAOYSA-N
MW860.06 g/mol
LogP2.17
Rot. Bonds44

About 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 139387538) has the molecular formula C41H73N5O14 and a molecular weight of 860.06 g/mol. Its IUPAC name is 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID139387538
Molecular FormulaC41H73N5O14
Molecular Weight860.06 g/mol
Exact Mass859.52
IUPAC Name18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H73N5O14/c47-31-34(19-20-41(55)56)46-37(50)30-45-39(52)33-60-29-27-58-25-23-44-38(51)32-59-28-26-57-24-22-43-36(49)17-15-21-42-35(48)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-40(53)54/h31,34H,1-30,32-33H2,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,53,54)(H,55,56)
InChIKeyJYCKEOPURGSWAS-UHFFFAOYSA-N
XLogP2.17
TPSA274.09 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.06
LogP ≤ 52.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174285233
18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 88901231
(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 171545693
18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 123831467
18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol
CID 178126089
18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387522
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 139395344
18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid
CID 89149587
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 139387538) is 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=CC(CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is JYCKEOPURGSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73N5O14/c47-31-34(19-20-41(55)56)46-37(50)30-45-39(52)33-60-29-27-58-25-23-44-38(51)32-59-28-26-57-24-22-43-36(49)17-15-21-42-35(48)16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-40(53)54/h31,34H,1-30,32-33H2,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,53,54)(H,55,56).
What are the key properties of 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 860.06 g/mol, XLogP of 2.17, 44 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 139387538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).