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

C66H57N11O18S — CID 171921978

IUPAC4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12
InChIInChI=1S/C66H57N11O18S/c1-2-25-93-52-29-48(63(85)76-45-18-9-15-42-54(95-34-56(81)82)31-50(65(87)88)73-60(42)45)71-58-40(52)13-7-16-43(58)75-64(86)49-30-53(94-33-55(79)80)41-14-8-17-44(59(41)72-49)74-62(84)47-28-51(78)39-12-6-19-46(57(39)70-47)77-66(89)68-24-3-4-26-92-37-11-5-10-35(27-37)32-69-61(83)36-20-22-38(23-21-36)96(67,90)91/h5-23,27-31H,2-4,24-26,32-34H2,1H3,(H,69,83)(H,70,78)(H,74,84)(H,75,86)(H,76,85)(H,79,80)(H,81,82)(H,87,88)(H2,67,90,91)(H2,68,77,89)
InChIKeyKKPGRCLRQJDELT-UHFFFAOYSA-N
MW1324.31 g/mol
LogP8.31
Rot. Bonds27

About 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

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 (PubChem CID 171921978) has the molecular formula C66H57N11O18S and a molecular weight of 1324.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171921978
Molecular FormulaC66H57N11O18S
Molecular Weight1324.31 g/mol
Exact Mass1323.36
IUPAC Name4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12
InChIInChI=1S/C66H57N11O18S/c1-2-25-93-52-29-48(63(85)76-45-18-9-15-42-54(95-34-56(81)82)31-50(65(87)88)73-60(42)45)71-58-40(52)13-7-16-43(58)75-64(86)49-30-53(94-33-55(79)80)41-14-8-17-44(59(41)72-49)74-62(84)47-28-51(78)39-12-6-19-46(57(39)70-47)77-66(89)68-24-3-4-26-92-37-11-5-10-35(27-37)32-69-61(83)36-20-22-38(23-21-36)96(67,90)91/h5-23,27-31H,2-4,24-26,32-34H2,1H3,(H,69,83)(H,70,78)(H,74,84)(H,75,86)(H,76,85)(H,79,80)(H,81,82)(H,87,88)(H2,67,90,91)(H2,68,77,89)
InChIKeyKKPGRCLRQJDELT-UHFFFAOYSA-N
XLogP8.31
TPSA438.30 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001324.31
LogP ≤ 58.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 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-[[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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12.
What is the InChIKey of 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?
The InChIKey is KKPGRCLRQJDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N11O18S/c1-2-25-93-52-29-48(63(85)76-45-18-9-15-42-54(95-34-56(81)82)31-50(65(87)88)73-60(42)45)71-58-40(52)13-7-16-43(58)75-64(86)49-30-53(94-33-55(79)80)41-14-8-17-44(59(41)72-49)74-62(84)47-28-51(78)39-12-6-19-46(57(39)70-47)77-66(89)68-24-3-4-26-92-37-11-5-10-35(27-37)32-69-61(83)36-20-22-38(23-21-36)96(67,90)91/h5-23,27-31H,2-4,24-26,32-34H2,1H3,(H,69,83)(H,70,78)(H,74,84)(H,75,86)(H,76,85)(H,79,80)(H,81,82)(H,87,88)(H2,67,90,91)(H2,68,77,89).
What are the key properties of 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?
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 has a molecular weight of 1324.31 g/mol, XLogP of 8.31, 27 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171921978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).