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

C65H59N11O14S — CID 71741441

IUPAC4-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
SMILESCCOc1cc(C(=O)O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12
InChIInChI=1S/C65H59N11O14S/c1-4-88-54-32-51(64(83)84)72-58-42(54)16-10-20-46(58)75-62(81)49-30-53(78)40-14-8-18-44(56(40)70-49)73-61(80)48-29-52(77)41-15-9-19-45(57(41)69-48)74-63(82)50-31-55(90-34-35(2)3)43-17-11-21-47(59(43)71-50)76-65(85)67-26-5-6-27-89-38-13-7-12-36(28-38)33-68-60(79)37-22-24-39(25-23-37)91(66,86)87/h7-25,28-32,35H,4-6,26-27,33-34H2,1-3H3,(H,68,79)(H,69,77)(H,70,78)(H,73,80)(H,74,82)(H,75,81)(H,83,84)(H2,66,86,87)(H2,67,76,85)
InChIKeyXHNLQMQUUSWULZ-UHFFFAOYSA-N
MW1250.32 g/mol
LogP9.74
Rot. Bonds23

About 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

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 (PubChem CID 71741441) has the molecular formula C65H59N11O14S and a molecular weight of 1250.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID71741441
Molecular FormulaC65H59N11O14S
Molecular Weight1250.32 g/mol
Exact Mass1249.40
IUPAC Name4-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
SMILESCCOc1cc(C(=O)O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12
InChIInChI=1S/C65H59N11O14S/c1-4-88-54-32-51(64(83)84)72-58-42(54)16-10-20-46(58)75-62(81)49-30-53(78)40-14-8-18-44(56(40)70-49)73-61(80)48-29-52(77)41-15-9-19-45(57(41)69-48)74-63(82)50-31-55(90-34-35(2)3)43-17-11-21-47(59(43)71-50)76-65(85)67-26-5-6-27-89-38-13-7-12-36(28-38)33-68-60(79)37-22-24-39(25-23-37)91(66,86)87/h7-25,28-32,35H,4-6,26-27,33-34H2,1-3H3,(H,68,79)(H,69,77)(H,70,78)(H,73,80)(H,74,82)(H,75,81)(H,83,84)(H2,66,86,87)(H2,67,76,85)
InChIKeyXHNLQMQUUSWULZ-UHFFFAOYSA-N
XLogP9.74
TPSA374.70 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.32
LogP ≤ 59.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C(=O)O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12.
What is the InChIKey of 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?
The InChIKey is XHNLQMQUUSWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59N11O14S/c1-4-88-54-32-51(64(83)84)72-58-42(54)16-10-20-46(58)75-62(81)49-30-53(78)40-14-8-18-44(56(40)70-49)73-61(80)48-29-52(77)41-15-9-19-45(57(41)69-48)74-63(82)50-31-55(90-34-35(2)3)43-17-11-21-47(59(43)71-50)76-65(85)67-26-5-6-27-89-38-13-7-12-36(28-38)33-68-60(79)37-22-24-39(25-23-37)91(66,86)87/h7-25,28-32,35H,4-6,26-27,33-34H2,1-3H3,(H,68,79)(H,69,77)(H,70,78)(H,73,80)(H,74,82)(H,75,81)(H,83,84)(H2,66,86,87)(H2,67,76,85).
What are the key properties of 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?
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 has a molecular weight of 1250.32 g/mol, XLogP of 9.74, 23 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71741441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).