5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid

C36H65N7O10 — CID 70823050

IUPAC5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
SMILESCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C36H65N7O10/c1-2-30(44)28-52-26-24-51-23-21-38-35(47)29-53-27-25-50-22-20-37-33(45)19-18-31(36(48)49)39-34(46)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-32-40-42-43-41-32/h31H,2-29H2,1H3,(H,37,45)(H,38,47)(H,39,46)(H,48,49)(H,40,41,42,43)
InChIKeySIVBQYFVNDZMFK-UHFFFAOYSA-N
MW755.95 g/mol
LogP2.83
Rot. Bonds38

About 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid

5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid (PubChem CID 70823050) has the molecular formula C36H65N7O10 and a molecular weight of 755.95 g/mol. Its IUPAC name is 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
PubChem CID70823050
Molecular FormulaC36H65N7O10
Molecular Weight755.95 g/mol
Exact Mass755.48
IUPAC Name5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
SMILESCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C36H65N7O10/c1-2-30(44)28-52-26-24-51-23-21-38-35(47)29-53-27-25-50-22-20-37-33(45)19-18-31(36(48)49)39-34(46)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-32-40-42-43-41-32/h31H,2-29H2,1H3,(H,37,45)(H,38,47)(H,39,46)(H,48,49)(H,40,41,42,43)
InChIKeySIVBQYFVNDZMFK-UHFFFAOYSA-N
XLogP2.83
TPSA233.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
CID 143632842
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
CID 88960125
5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123697479
(2S)-5-amino-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 139387411
2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 58214531
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
(2S)-2-[[(4S)-4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616483
(2S)-2-[[(4S)-4-carboxy-4-[6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616538
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159733719
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid (CID 70823050) is 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid is CCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O.
What is the InChIKey of 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?
The InChIKey is SIVBQYFVNDZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N7O10/c1-2-30(44)28-52-26-24-51-23-21-38-35(47)29-53-27-25-50-22-20-37-33(45)19-18-31(36(48)49)39-34(46)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-32-40-42-43-41-32/h31H,2-29H2,1H3,(H,37,45)(H,38,47)(H,39,46)(H,48,49)(H,40,41,42,43).
What are the key properties of 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid has a molecular weight of 755.95 g/mol, XLogP of 2.83, 38 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid is sourced from PubChem (CID 70823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).