8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid

C76H82N14O17S — CID 171921983

IUPAC8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid
SMILESCC(C)COc1cc(C(=O)Nc2cccc3c(OCCCN)cc(C(=O)Nc4ccc(CCCC(=O)O)c5ccc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)NCCOCCOCCOCCNC(=O)CCS)c6n5)c4n3)cccc12
InChIInChI=1S/C76H82N14O17S/c1-43(2)42-107-63-41-59(73(97)88-51-16-5-12-47-61(105-29-8-25-77)40-58(83-68(47)51)74(98)89-54-22-20-44(10-3-19-65(93)94)45-21-23-55(75(99)100)81-66(45)54)84-69-49(63)14-6-17-52(69)87-71(95)56-38-60(91)46-11-4-15-50(67(46)82-56)86-72(96)57-39-62(106-30-9-26-78)48-13-7-18-53(70(48)85-57)90-76(101)80-28-32-103-34-36-104-35-33-102-31-27-79-64(92)24-37-108/h4-7,11-18,20-23,38-41,43,108H,3,8-10,19,24-37,42,77-78H2,1-2H3,(H,79,92)(H,82,91)(H,86,96)(H,87,95)(H,88,97)(H,89,98)(H,93,94)(H,99,100)(H2,80,90,101)
InChIKeyDEVKVTBMPYDXEU-UHFFFAOYSA-N
MW1495.64 g/mol
LogP9.35
Rot. Bonds39

About 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid

8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid (PubChem CID 171921983) has the molecular formula C76H82N14O17S and a molecular weight of 1495.64 g/mol. Its IUPAC name is 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid
PubChem CID171921983
Molecular FormulaC76H82N14O17S
Molecular Weight1495.64 g/mol
Exact Mass1494.57
IUPAC Name8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid
SMILESCC(C)COc1cc(C(=O)Nc2cccc3c(OCCCN)cc(C(=O)Nc4ccc(CCCC(=O)O)c5ccc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)NCCOCCOCCOCCNC(=O)CCS)c6n5)c4n3)cccc12
InChIInChI=1S/C76H82N14O17S/c1-43(2)42-107-63-41-59(73(97)88-51-16-5-12-47-61(105-29-8-25-77)40-58(83-68(47)51)74(98)89-54-22-20-44(10-3-19-65(93)94)45-21-23-55(75(99)100)81-66(45)54)84-69-49(63)14-6-17-52(69)87-71(95)56-38-60(91)46-11-4-15-50(67(46)82-56)86-72(96)57-39-62(106-30-9-26-78)48-13-7-18-53(70(48)85-57)90-76(101)80-28-32-103-34-36-104-35-33-102-31-27-79-64(92)24-37-108/h4-7,11-18,20-23,38-41,43,108H,3,8-10,19,24-37,42,77-78H2,1-2H3,(H,79,92)(H,82,91)(H,86,96)(H,87,95)(H,88,97)(H,89,98)(H,93,94)(H,99,100)(H2,80,90,101)
InChIKeyDEVKVTBMPYDXEU-UHFFFAOYSA-N
XLogP9.35
TPSA453.33 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.64
LogP ≤ 59.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)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
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

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid?
The IUPAC name of 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid (CID 171921983) is 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid is CC(C)COc1cc(C(=O)Nc2cccc3c(OCCCN)cc(C(=O)Nc4ccc(CCCC(=O)O)c5ccc(C(=O)O)nc45)nc23)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)NCCOCCOCCOCCNC(=O)CCS)c6n5)c4n3)cccc12.
What is the InChIKey of 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid?
The InChIKey is DEVKVTBMPYDXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82N14O17S/c1-43(2)42-107-63-41-59(73(97)88-51-16-5-12-47-61(105-29-8-25-77)40-58(83-68(47)51)74(98)89-54-22-20-44(10-3-19-65(93)94)45-21-23-55(75(99)100)81-66(45)54)84-69-49(63)14-6-17-52(69)87-71(95)56-38-60(91)46-11-4-15-50(67(46)82-56)86-72(96)57-39-62(106-30-9-26-78)48-13-7-18-53(70(48)85-57)90-76(101)80-28-32-103-34-36-104-35-33-102-31-27-79-64(92)24-37-108/h4-7,11-18,20-23,38-41,43,108H,3,8-10,19,24-37,42,77-78H2,1-2H3,(H,79,92)(H,82,91)(H,86,96)(H,87,95)(H,88,97)(H,89,98)(H,93,94)(H,99,100)(H2,80,90,101).
What are the key properties of 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid?
8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid has a molecular weight of 1495.64 g/mol, XLogP of 9.35, 39 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-aminopropoxy)-8-[[8-[[8-[[4-(3-aminopropoxy)-8-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]quinoline-2-carbonyl]amino]-4-hydroxyquinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-5-(3-carboxypropyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 171921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).