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

C64H116N8O24S — CID 58214531

IUPAC2-[[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
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C64H116N8O24S/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72)
InChIKeyUIHBTIVGNIECLR-UHFFFAOYSA-N
MW1413.73 g/mol
LogP2.86
Rot. Bonds75

About 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

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 (PubChem CID 58214531) has the molecular formula C64H116N8O24S and a molecular weight of 1413.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID58214531
Molecular FormulaC64H116N8O24S
Molecular Weight1413.73 g/mol
Exact Mass1412.78
IUPAC Name2-[[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
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C64H116N8O24S/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72)
InChIKeyUIHBTIVGNIECLR-UHFFFAOYSA-N
XLogP2.86
TPSA424.50 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds75
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.73
LogP ≤ 52.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
(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-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen
CID 157299194
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
2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-[[(4S)-4-carboxy-4-[12-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]dodecanoylamino]butanoyl]amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid;bis(20-[[4-[[(1R)-1-carboxypropyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid);N-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethyl]acetamide;2-[2-(4-oxohexoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
CID 160725905
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
(2R)-2-[3-[[7-[2-[2-[[(1S)-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 162151374
(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
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 159561648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is UIHBTIVGNIECLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H116N8O24S/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72).
What are the key properties of 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?
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 has a molecular weight of 1413.73 g/mol, XLogP of 2.86, 75 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58214531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).