1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide

C66H86N16O16S2+2 — CID 20652853

IUPAC1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2cccc(NC(=O)C[n+]3cc(C)cc(CONCCCCNC(=O)c4cc(C)c[n+](CC(=O)Nc5cccc(S(=O)(=O)Nc6ccc(NNC(=O)C(=O)NCCCN7CCOCC7)c(OC)c6)c5)c4)c3)c2)ccc1NNC(=O)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C66H84N16O16S2/c1-46-33-48(41-81(39-46)43-60(83)71-50-11-7-13-54(35-50)99(90,91)77-52-15-17-56(58(37-52)94-3)73-75-65(88)63(86)68-20-9-23-79-25-29-96-30-26-79)45-98-70-22-6-5-19-67-62(85)49-34-47(2)40-82(42-49)44-61(84)72-51-12-8-14-55(36-51)100(92,93)78-53-16-18-57(59(38-53)95-4)74-76-66(89)64(87)69-21-10-24-80-27-31-97-32-28-80/h7-8,11-18,33-42,70H,5-6,9-10,19-32,43-45H2,1-4H3,(H9-2,67,68,69,71,72,73,74,75,76,77,78,83,84,85,86,87,88,89)/p+2
InChIKeyUUMJVDOHCNFESC-UHFFFAOYSA-P
MW1423.64 g/mol
LogP1.57
Rot. Bonds35

About 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide

1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide (PubChem CID 20652853) has the molecular formula C66H86N16O16S2+2 and a molecular weight of 1423.64 g/mol. Its IUPAC name is 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide
PubChem CID20652853
Molecular FormulaC66H86N16O16S2+2
Molecular Weight1423.64 g/mol
Exact Mass1422.58
IUPAC Name1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2cccc(NC(=O)C[n+]3cc(C)cc(CONCCCCNC(=O)c4cc(C)c[n+](CC(=O)Nc5cccc(S(=O)(=O)Nc6ccc(NNC(=O)C(=O)NCCCN7CCOCC7)c(OC)c6)c5)c4)c3)c2)ccc1NNC(=O)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C66H84N16O16S2/c1-46-33-48(41-81(39-46)43-60(83)71-50-11-7-13-54(35-50)99(90,91)77-52-15-17-56(58(37-52)94-3)73-75-65(88)63(86)68-20-9-23-79-25-29-96-30-26-79)45-98-70-22-6-5-19-67-62(85)49-34-47(2)40-82(42-49)44-61(84)72-51-12-8-14-55(36-51)100(92,93)78-53-16-18-57(59(38-53)95-4)74-76-66(89)64(87)69-21-10-24-80-27-31-97-32-28-80/h7-8,11-18,33-42,70H,5-6,9-10,19-32,43-45H2,1-4H3,(H9-2,67,68,69,71,72,73,74,75,76,77,78,83,84,85,86,87,88,89)/p+2
InChIKeyUUMJVDOHCNFESC-UHFFFAOYSA-P
XLogP1.57
TPSA392.52 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.64
LogP ≤ 51.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

[3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium
CID 25084547
1-[1-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-methyl-1-oxopropan-2-yl]-N-[4-[[1-[1-[3-[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfinamoylanilino]-2-methyl-1-oxopropan-2-yl]pyridin-1-ium-3-yl]methoxyamino]butyl]pyridin-1-ium-3-carboxamide
CID 59123610
N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide
CID 58883970
2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 20725368
1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
CID 23528598
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
3-[(4-butylphenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 55347238
3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 4157842
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
4-[(3,4-dimethylphenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 22108828
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide
CID 46378229
2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid
CID 25084549

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide (CID 20652853) is 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide is COc1cc(NS(=O)(=O)c2cccc(NC(=O)C[n+]3cc(C)cc(CONCCCCNC(=O)c4cc(C)c[n+](CC(=O)Nc5cccc(S(=O)(=O)Nc6ccc(NNC(=O)C(=O)NCCCN7CCOCC7)c(OC)c6)c5)c4)c3)c2)ccc1NNC(=O)C(=O)NCCCN1CCOCC1.
What is the InChIKey of 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide?
The InChIKey is UUMJVDOHCNFESC-UHFFFAOYSA-P. The full InChI is InChI=1S/C66H84N16O16S2/c1-46-33-48(41-81(39-46)43-60(83)71-50-11-7-13-54(35-50)99(90,91)77-52-15-17-56(58(37-52)94-3)73-75-65(88)63(86)68-20-9-23-79-25-29-96-30-26-79)45-98-70-22-6-5-19-67-62(85)49-34-47(2)40-82(42-49)44-61(84)72-51-12-8-14-55(36-51)100(92,93)78-53-16-18-57(59(38-53)95-4)74-76-66(89)64(87)69-21-10-24-80-27-31-97-32-28-80/h7-8,11-18,33-42,70H,5-6,9-10,19-32,43-45H2,1-4H3,(H9-2,67,68,69,71,72,73,74,75,76,77,78,83,84,85,86,87,88,89)/p+2.
What are the key properties of 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide?
1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide has a molecular weight of 1423.64 g/mol, XLogP of 1.57, 35 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20652853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).