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

C67H61N11O16S — CID 171921972

IUPAC4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(OCCC)cc(C(=O)Nc4cccc5c(O)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/C67H61N11O16S/c1-3-27-92-54-32-50(64(84)75-45-18-8-14-41-53(79)31-49(71-58(41)45)63(83)76-47-20-10-17-44-56(94-36-57(80)81)34-52(66(86)87)74-60(44)47)72-59-42(54)15-9-19-46(59)77-65(85)51-33-55(93-28-4-2)43-16-11-21-48(61(43)73-51)78-67(88)69-26-5-6-29-91-39-13-7-12-37(30-39)35-70-62(82)38-22-24-40(25-23-38)95(68,89)90/h7-25,30-34H,3-6,26-29,35-36H2,1-2H3,(H,70,82)(H,71,79)(H,75,84)(H,76,83)(H,77,85)(H,80,81)(H,86,87)(H2,68,89,90)(H2,69,78,88)
InChIKeyDPCJMQQQRXTGTO-UHFFFAOYSA-N
MW1308.35 g/mol
LogP9.64
Rot. Bonds27

About 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

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 (PubChem CID 171921972) has the molecular formula C67H61N11O16S and a molecular weight of 1308.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171921972
Molecular FormulaC67H61N11O16S
Molecular Weight1308.35 g/mol
Exact Mass1307.40
IUPAC Name4-(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
SMILESCCCOc1cc(C(=O)Nc2cccc3c(OCCC)cc(C(=O)Nc4cccc5c(O)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/C67H61N11O16S/c1-3-27-92-54-32-50(64(84)75-45-18-8-14-41-53(79)31-49(71-58(41)45)63(83)76-47-20-10-17-44-56(94-36-57(80)81)34-52(66(86)87)74-60(44)47)72-59-42(54)15-9-19-46(59)77-65(85)51-33-55(93-28-4-2)43-16-11-21-48(61(43)73-51)78-67(88)69-26-5-6-29-91-39-13-7-12-37(30-39)35-70-62(82)38-22-24-40(25-23-38)95(68,89)90/h7-25,30-34H,3-6,26-29,35-36H2,1-2H3,(H,70,82)(H,71,79)(H,75,84)(H,76,83)(H,77,85)(H,80,81)(H,86,87)(H2,68,89,90)(H2,69,78,88)
InChIKeyDPCJMQQQRXTGTO-UHFFFAOYSA-N
XLogP9.64
TPSA401.00 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001308.35
LogP ≤ 59.64
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-[[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 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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc(C(=O)Nc2cccc3c(OCCC)cc(C(=O)Nc4cccc5c(O)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 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?
The InChIKey is DPCJMQQQRXTGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61N11O16S/c1-3-27-92-54-32-50(64(84)75-45-18-8-14-41-53(79)31-49(71-58(41)45)63(83)76-47-20-10-17-44-56(94-36-57(80)81)34-52(66(86)87)74-60(44)47)72-59-42(54)15-9-19-46(59)77-65(85)51-33-55(93-28-4-2)43-16-11-21-48(61(43)73-51)78-67(88)69-26-5-6-29-91-39-13-7-12-37(30-39)35-70-62(82)38-22-24-40(25-23-38)95(68,89)90/h7-25,30-34H,3-6,26-29,35-36H2,1-2H3,(H,70,82)(H,71,79)(H,75,84)(H,76,83)(H,77,85)(H,80,81)(H,86,87)(H2,68,89,90)(H2,69,78,88).
What are the key properties of 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?
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 has a molecular weight of 1308.35 g/mol, XLogP of 9.64, 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-[[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 is sourced from PubChem (CID 171921972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).