18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid

C45H84BrN3O15 — CID 135254346

IUPAC18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C45H84BrN3O15/c46-39-43(52)48-22-24-58-26-28-60-30-32-62-34-36-64-38-37-63-35-33-61-31-29-59-27-25-57-23-20-41(50)47-21-16-15-17-40(45(55)56)49-42(51)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-44(53)54/h40H,1-39H2,(H,47,50)(H,48,52)(H,49,51)(H,53,54)(H,55,56)
InChIKeyCVLPCZKRDNOOKC-UHFFFAOYSA-N
MW987.08 g/mol
LogP5.20
Rot. Bonds52

About 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid

18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid (PubChem CID 135254346) has the molecular formula C45H84BrN3O15 and a molecular weight of 987.08 g/mol. Its IUPAC name is 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
PubChem CID135254346
Molecular FormulaC45H84BrN3O15
Molecular Weight987.08 g/mol
Exact Mass985.51
IUPAC Name18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C45H84BrN3O15/c46-39-43(52)48-22-24-58-26-28-60-30-32-62-34-36-64-38-37-63-35-33-61-31-29-59-27-25-57-23-20-41(50)47-21-16-15-17-40(45(55)56)49-42(51)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-44(53)54/h40H,1-39H2,(H,47,50)(H,48,52)(H,49,51)(H,53,54)(H,55,56)
InChIKeyCVLPCZKRDNOOKC-UHFFFAOYSA-N
XLogP5.20
TPSA235.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.08
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
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
16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 145385664
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138731302
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942

Frequently Asked Questions

What is the IUPAC name of 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid (CID 135254346) is 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr)C(=O)O.
What is the InChIKey of 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The InChIKey is CVLPCZKRDNOOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84BrN3O15/c46-39-43(52)48-22-24-58-26-28-60-30-32-62-34-36-64-38-37-63-35-33-61-31-29-59-27-25-57-23-20-41(50)47-21-16-15-17-40(45(55)56)49-42(51)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-44(53)54/h40H,1-39H2,(H,47,50)(H,48,52)(H,49,51)(H,53,54)(H,55,56).
What are the key properties of 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid has a molecular weight of 987.08 g/mol, XLogP of 5.20, 52 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 135254346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).