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

C68H63N11O16S — CID 171921969

IUPAC4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCC(=O)O)cc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(OCC(C)C)c4cccc(NC(=O)NCCCCOc5cccc(CNC(=O)c6ccc(S(N)(=O)=O)cc6)c5)c4n3)cccc12
InChIInChI=1S/C68H63N11O16S/c1-4-27-93-55-31-51(65(85)76-46-18-8-14-42-54(80)30-50(72-59(42)46)64(84)77-48-20-10-16-45-57(95-36-58(81)82)33-53(67(87)88)75-61(45)48)73-60-43(55)15-9-19-47(60)78-66(86)52-32-56(94-35-37(2)3)44-17-11-21-49(62(44)74-52)79-68(89)70-26-5-6-28-92-40-13-7-12-38(29-40)34-71-63(83)39-22-24-41(25-23-39)96(69,90)91/h7-25,29-33,37H,4-6,26-28,34-36H2,1-3H3,(H,71,83)(H,72,80)(H,76,85)(H,77,84)(H,78,86)(H,81,82)(H,87,88)(H2,69,90,91)(H2,70,79,89)
InChIKeyPUDIWIABHJJIRA-UHFFFAOYSA-N
MW1322.38 g/mol
LogP9.89
Rot. Bonds27

About 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

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 (PubChem CID 171921969) has the molecular formula C68H63N11O16S and a molecular weight of 1322.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171921969
Molecular FormulaC68H63N11O16S
Molecular Weight1322.38 g/mol
Exact Mass1321.42
IUPAC Name4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCC(=O)O)cc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(OCC(C)C)c4cccc(NC(=O)NCCCCOc5cccc(CNC(=O)c6ccc(S(N)(=O)=O)cc6)c5)c4n3)cccc12
InChIInChI=1S/C68H63N11O16S/c1-4-27-93-55-31-51(65(85)76-46-18-8-14-42-54(80)30-50(72-59(42)46)64(84)77-48-20-10-16-45-57(95-36-58(81)82)33-53(67(87)88)75-61(45)48)73-60-43(55)15-9-19-47(60)78-66(86)52-32-56(94-35-37(2)3)44-17-11-21-49(62(44)74-52)79-68(89)70-26-5-6-28-92-40-13-7-12-38(29-40)34-71-63(83)39-22-24-41(25-23-39)96(69,90)91/h7-25,29-33,37H,4-6,26-28,34-36H2,1-3H3,(H,71,83)(H,72,80)(H,76,85)(H,77,84)(H,78,86)(H,81,82)(H,87,88)(H2,69,90,91)(H2,70,79,89)
InChIKeyPUDIWIABHJJIRA-UHFFFAOYSA-N
XLogP9.89
TPSA401.00 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.38
LogP ≤ 59.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide
CID 71740133
methyl 8-[[8-[[8-[[8-[[8-[[8-[[8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
CID 177484902
8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
CID 71740253
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
4-heptoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783642
2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246830
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
4-(benzenesulfonamido)-N-[(3-butoxyphenyl)methyl]benzamide
CID 60517147
N-[3-(2-methylpropoxy)propyl]-4-sulfamoylbenzamide
CID 103606595
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc(C(=O)Nc2cccc3c(O)cc(C(=O)Nc4cccc5c(OCC(=O)O)cc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(OCC(C)C)c4cccc(NC(=O)NCCCCOc5cccc(CNC(=O)c6ccc(S(N)(=O)=O)cc6)c5)c4n3)cccc12.
What is the InChIKey of 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?
The InChIKey is PUDIWIABHJJIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H63N11O16S/c1-4-27-93-55-31-51(65(85)76-46-18-8-14-42-54(80)30-50(72-59(42)46)64(84)77-48-20-10-16-45-57(95-36-58(81)82)33-53(67(87)88)75-61(45)48)73-60-43(55)15-9-19-47(60)78-66(86)52-32-56(94-35-37(2)3)44-17-11-21-49(62(44)74-52)79-68(89)70-26-5-6-28-92-40-13-7-12-38(29-40)34-71-63(83)39-22-24-41(25-23-39)96(69,90)91/h7-25,29-33,37H,4-6,26-28,34-36H2,1-3H3,(H,71,83)(H,72,80)(H,76,85)(H,77,84)(H,78,86)(H,81,82)(H,87,88)(H2,69,90,91)(H2,70,79,89).
What are the key properties of 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?
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 has a molecular weight of 1322.38 g/mol, XLogP of 9.89, 27 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171921969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).