8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

C70H68N12O16S — CID 171921975

IUPAC8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
SMILESCCC(CC)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCCCN)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)c3)cccc12
InChIInChI=1S/C70H68N12O16S/c1-3-39(4-2)37-97-58-34-54(77-64-46(58)18-11-22-51(64)82-70(92)73-28-5-6-29-95-42-14-7-13-40(31-42)36-74-65(86)41-23-25-43(26-24-41)99(72,93)94)68(89)79-48-19-8-15-44-56(83)32-52(75-61(44)48)66(87)80-49-20-9-16-45-57(96-30-12-27-71)33-53(76-62(45)49)67(88)81-50-21-10-17-47-59(98-38-60(84)85)35-55(69(90)91)78-63(47)50/h7-11,13-26,31-35,39H,3-6,12,27-30,36-38,71H2,1-2H3,(H,74,86)(H,75,83)(H,79,89)(H,80,87)(H,81,88)(H,84,85)(H,90,91)(H2,72,93,94)(H2,73,82,92)
InChIKeyGLBQMTSYFOLYRG-UHFFFAOYSA-N
MW1365.45 g/mol
LogP9.60
Rot. Bonds30

About 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (PubChem CID 171921975) has the molecular formula C70H68N12O16S and a molecular weight of 1365.45 g/mol. Its IUPAC name is 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
PubChem CID171921975
Molecular FormulaC70H68N12O16S
Molecular Weight1365.45 g/mol
Exact Mass1364.46
IUPAC Name8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
SMILESCCC(CC)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCCCN)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)c3)cccc12
InChIInChI=1S/C70H68N12O16S/c1-3-39(4-2)37-97-58-34-54(77-64-46(58)18-11-22-51(64)82-70(92)73-28-5-6-29-95-42-14-7-13-40(31-42)36-74-65(86)41-23-25-43(26-24-41)99(72,93)94)68(89)79-48-19-8-15-44-56(83)32-52(75-61(44)48)66(87)80-49-20-9-16-45-57(96-30-12-27-71)33-53(76-62(45)49)67(88)81-50-21-10-17-47-59(98-38-60(84)85)35-55(69(90)91)78-63(47)50/h7-11,13-26,31-35,39H,3-6,12,27-30,36-38,71H2,1-2H3,(H,74,86)(H,75,83)(H,79,89)(H,80,87)(H,81,88)(H,84,85)(H,90,91)(H2,72,93,94)(H2,73,82,92)
InChIKeyGLBQMTSYFOLYRG-UHFFFAOYSA-N
XLogP9.60
TPSA427.02 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.45
LogP ≤ 59.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid with MolForge

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Related Compounds

4-Ethoxy-8-[[4-hydroxy-8-[[4-hydroxy-8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 71741441
8-({[4-(3-Aminopropoxy)-8-({[4-Hydroxy-8-({[4-(2-Methylpropoxy)-8-({[4-(3-{[(4-Sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)-4-(Carboxymethoxy)quinoline-2-Carboxylic Acid
CID 71741442
4-(Carboxymethoxy)-8-[[4-hydroxy-8-[[8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-propoxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921969
8-[[8-[[8-[[8-(Carbamoylamino)-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
CID 171921970
4-(Carboxymethoxy)-8-[[4-hydroxy-8-[[4-propoxy-8-[[4-propoxy-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921972
4-(Carboxymethoxy)-8-[[4-hydroxy-8-[[4-hydroxy-8-[[8-[[2-(2-hydroxyethoxy)acetyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921973
8-[[8-[[8-[[8-Acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carboxylic acid
CID 171921974
8-[[4-(3-Aminopropoxy)-8-[[4-hydroxy-8-[[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
CID 171921976
4-(Carboxymethoxy)-8-[[8-[[4-(carboxymethoxy)-8-[[4-hydroxy-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-ethoxyquinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921977
4-(Carboxymethoxy)-8-[[8-[[4-(carboxymethoxy)-8-[[4-hydroxy-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-propoxyquinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921978
8-[[8-[[2-[[2-Formyl-4-(2-methylpropoxy)quinolin-8-yl]carbamoyl]-4-hydroxyquinolin-8-yl]carbamoylamino]-4-hydroxyquinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carboxylic acid
CID 171921979
8-[[8-[[8-[[8-Acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
CID 171921980

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The IUPAC name of 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (CID 171921975) is 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is CCC(CC)COc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCCCN)cc(C(=O)Nc6cccc7c(OCC(=O)O)cc(C(=O)O)nc67)nc45)nc23)nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)c3)cccc12.
What is the InChIKey of 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
The InChIKey is GLBQMTSYFOLYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68N12O16S/c1-3-39(4-2)37-97-58-34-54(77-64-46(58)18-11-22-51(64)82-70(92)73-28-5-6-29-95-42-14-7-13-40(31-42)36-74-65(86)41-23-25-43(26-24-41)99(72,93)94)68(89)79-48-19-8-15-44-56(83)32-52(75-61(44)48)66(87)80-49-20-9-16-45-57(96-30-12-27-71)33-53(76-62(45)49)67(88)81-50-21-10-17-47-59(98-38-60(84)85)35-55(69(90)91)78-63(47)50/h7-11,13-26,31-35,39H,3-6,12,27-30,36-38,71H2,1-2H3,(H,74,86)(H,75,83)(H,79,89)(H,80,87)(H,81,88)(H,84,85)(H,90,91)(H2,72,93,94)(H2,73,82,92).
What are the key properties of 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?
8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid has a molecular weight of 1365.45 g/mol, XLogP of 9.60, 30 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-aminopropoxy)-8-[[8-[[4-(2-ethylbutoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 171921975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).