2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid

C58H76N14O18S — CID 90268904

IUPAC2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid
SMILESCc1ccccc1SC(/C=C1\C=CN(CCCOC(=O)NCc2cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn2)c2ccccc21)=N\CCCOC(=O)NCc1cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn1
InChIInChI=1S/C58H76N14O18S/c1-39-12-2-5-17-47(39)91-50(61-23-10-28-89-57(87)62-31-41-33-71(66-64-41)26-19-48(73)59-21-8-6-15-45(55(83)84)69(35-51(75)76)36-52(77)78)30-40-18-25-68(44-14-4-3-13-43(40)44)24-11-29-90-58(88)63-32-42-34-72(67-65-42)27-20-49(74)60-22-9-7-16-46(56(85)86)70(37-53(79)80)38-54(81)82/h2-5,12-14,17-18,25,30,33-34,45-46H,6-11,15-16,19-24,26-29,31-32,35-38H2,1H3,(H,59,73)(H,60,74)(H,62,87)(H,63,88)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b40-30+,61-50-
InChIKeyLMNAYDYDRCLWCA-FSELOTERSA-N
MW1289.39 g/mol
LogP2.92
Rot. Bonds42

About 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid (PubChem CID 90268904) has the molecular formula C58H76N14O18S and a molecular weight of 1289.39 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid
PubChem CID90268904
Molecular FormulaC58H76N14O18S
Molecular Weight1289.39 g/mol
Exact Mass1288.52
IUPAC Name2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid
SMILESCc1ccccc1SC(/C=C1\C=CN(CCCOC(=O)NCc2cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn2)c2ccccc21)=N\CCCOC(=O)NCc1cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn1
InChIInChI=1S/C58H76N14O18S/c1-39-12-2-5-17-47(39)91-50(61-23-10-28-89-57(87)62-31-41-33-71(66-64-41)26-19-48(73)59-21-8-6-15-45(55(83)84)69(35-51(75)76)36-52(77)78)30-40-18-25-68(44-14-4-3-13-43(40)44)24-11-29-90-58(88)63-32-42-34-72(67-65-42)27-20-49(74)60-22-9-7-16-46(56(85)86)70(37-53(79)80)38-54(81)82/h2-5,12-14,17-18,25,30,33-34,45-46H,6-11,15-16,19-24,26-29,31-32,35-38H2,1H3,(H,59,73)(H,60,74)(H,62,87)(H,63,88)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b40-30+,61-50-
InChIKeyLMNAYDYDRCLWCA-FSELOTERSA-N
XLogP2.92
TPSA442.16 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds42
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.39
LogP ≤ 52.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid (CID 90268904) is 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid is Cc1ccccc1SC(/C=C1\C=CN(CCCOC(=O)NCc2cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn2)c2ccccc21)=N\CCCOC(=O)NCc1cn(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)nn1.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid?
The InChIKey is LMNAYDYDRCLWCA-FSELOTERSA-N. The full InChI is InChI=1S/C58H76N14O18S/c1-39-12-2-5-17-47(39)91-50(61-23-10-28-89-57(87)62-31-41-33-71(66-64-41)26-19-48(73)59-21-8-6-15-45(55(83)84)69(35-51(75)76)36-52(77)78)30-40-18-25-68(44-14-4-3-13-43(40)44)24-11-29-90-58(88)63-32-42-34-72(67-65-42)27-20-49(74)60-22-9-7-16-46(56(85)86)70(37-53(79)80)38-54(81)82/h2-5,12-14,17-18,25,30,33-34,45-46H,6-11,15-16,19-24,26-29,31-32,35-38H2,1H3,(H,59,73)(H,60,74)(H,62,87)(H,63,88)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b40-30+,61-50-.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid has a molecular weight of 1289.39 g/mol, XLogP of 2.92, 42 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 90268904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).