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

C68H64N12O18S — CID 171921976

IUPAC8-[[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
SMILESNCCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCC(CO)CO)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12
InChIInChI=1S/C68H64N12O18S/c69-23-8-26-96-55-29-51(65(88)79-48-17-6-13-45-57(98-36-58(84)85)31-53(67(90)91)76-61(45)48)74-60-43(55)12-5-16-47(60)78-64(87)50-28-54(83)42-11-4-15-46(59(42)73-50)77-66(89)52-30-56(97-35-38(33-81)34-82)44-14-7-18-49(62(44)75-52)80-68(92)71-24-1-2-25-95-40-10-3-9-37(27-40)32-72-63(86)39-19-21-41(22-20-39)99(70,93)94/h3-7,9-22,27-31,38,81-82H,1-2,8,23-26,32-36,69H2,(H,72,86)(H,73,83)(H,77,89)(H,78,87)(H,79,88)(H,84,85)(H,90,91)(H2,70,93,94)(H2,71,80,92)
InChIKeyABORZXGOPYFQKZ-UHFFFAOYSA-N
MW1369.39 g/mol
LogP6.77
Rot. Bonds30

About 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

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 (PubChem CID 171921976) has the molecular formula C68H64N12O18S and a molecular weight of 1369.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID171921976
Molecular FormulaC68H64N12O18S
Molecular Weight1369.39 g/mol
Exact Mass1368.42
IUPAC Name8-[[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
SMILESNCCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCC(CO)CO)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12
InChIInChI=1S/C68H64N12O18S/c69-23-8-26-96-55-29-51(65(88)79-48-17-6-13-45-57(98-36-58(84)85)31-53(67(90)91)76-61(45)48)74-60-43(55)12-5-16-47(60)78-64(87)50-28-54(83)42-11-4-15-46(59(42)73-50)77-66(89)52-30-56(97-35-38(33-81)34-82)44-14-7-18-49(62(44)75-52)80-68(92)71-24-1-2-25-95-40-10-3-9-37(27-40)32-72-63(86)39-19-21-41(22-20-39)99(70,93)94/h3-7,9-22,27-31,38,81-82H,1-2,8,23-26,32-36,69H2,(H,72,86)(H,73,83)(H,77,89)(H,78,87)(H,79,88)(H,84,85)(H,90,91)(H2,70,93,94)(H2,71,80,92)
InChIKeyABORZXGOPYFQKZ-UHFFFAOYSA-N
XLogP6.77
TPSA467.48 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.39
LogP ≤ 56.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246830
N-[[3-[4-(3-phenylphenoxy)butoxy]phenyl]methyl]benzamide
CID 173183634
2-[2-(4-methoxybutylcarbamoylamino)phenoxy]acetic acid
CID 63747383
4-heptoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783642
4-(benzenesulfonamido)-N-[(3-butoxyphenyl)methyl]benzamide
CID 60517147
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2,6-dichloro-N-[(4-sulfamoylphenyl)methyl]pyridine-4-carboxamide
CID 84580537
N-[(3-hept-5-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68732822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCOc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)O)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCC(CO)CO)c6cccc(NC(=O)NCCCCOc7cccc(CNC(=O)c8ccc(S(N)(=O)=O)cc8)c7)c6n5)c4n3)cccc12.
What is the InChIKey of 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?
The InChIKey is ABORZXGOPYFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N12O18S/c69-23-8-26-96-55-29-51(65(88)79-48-17-6-13-45-57(98-36-58(84)85)31-53(67(90)91)76-61(45)48)74-60-43(55)12-5-16-47(60)78-64(87)50-28-54(83)42-11-4-15-46(59(42)73-50)77-66(89)52-30-56(97-35-38(33-81)34-82)44-14-7-18-49(62(44)75-52)80-68(92)71-24-1-2-25-95-40-10-3-9-37(27-40)32-72-63(86)39-19-21-41(22-20-39)99(70,93)94/h3-7,9-22,27-31,38,81-82H,1-2,8,23-26,32-36,69H2,(H,72,86)(H,73,83)(H,77,89)(H,78,87)(H,79,88)(H,84,85)(H,90,91)(H2,70,93,94)(H2,71,80,92).
What are the key properties of 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?
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 has a molecular weight of 1369.39 g/mol, XLogP of 6.77, 30 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171921976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).