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

C68H90N16O15S2+2 — CID 59123610

IUPAC1-[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
SMILESCOc1cc(NS(=O)c2cccc(NC(=O)C(C)(C)[n+]3cccc(CONCCCCNC(=O)c4ccc[n+](C(C)(C)C(=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/C68H88N16O15S2/c1-67(2,65(90)73-50-17-9-19-54(41-50)100(92)79-52-21-23-56(58(43-52)95-5)75-77-63(88)61(86)70-26-13-29-81-33-37-97-38-34-81)83-31-11-15-48(45-83)47-99-72-28-8-7-25-69-60(85)49-16-12-32-84(46-49)68(3,4)66(91)74-51-18-10-20-55(42-51)101(93,94)80-53-22-24-57(59(44-53)96-6)76-78-64(89)62(87)71-27-14-30-82-35-39-98-40-36-82/h9-12,15-24,31-32,41-46,72H,7-8,13-14,25-30,33-40,47H2,1-6H3,(H9-2,69,70,71,73,74,75,76,77,78,79,80,85,86,87,88,89,90,91)/p+2
InChIKeyAWYVPIYJPYRGQL-UHFFFAOYSA-P
MW1435.70 g/mol
LogP2.76
Rot. Bonds35

About 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

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 (PubChem CID 59123610) has the molecular formula C68H90N16O15S2+2 and a molecular weight of 1435.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59123610
Molecular FormulaC68H90N16O15S2+2
Molecular Weight1435.70 g/mol
Exact Mass1434.62
IUPAC Name1-[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
SMILESCOc1cc(NS(=O)c2cccc(NC(=O)C(C)(C)[n+]3cccc(CONCCCCNC(=O)c4ccc[n+](C(C)(C)C(=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/C68H88N16O15S2/c1-67(2,65(90)73-50-17-9-19-54(41-50)100(92)79-52-21-23-56(58(43-52)95-5)75-77-63(88)61(86)70-26-13-29-81-33-37-97-38-34-81)83-31-11-15-48(45-83)47-99-72-28-8-7-25-69-60(85)49-16-12-32-84(46-49)68(3,4)66(91)74-51-18-10-20-55(42-51)101(93,94)80-53-22-24-57(59(44-53)96-6)76-78-64(89)62(87)71-27-14-30-82-35-39-98-40-36-82/h9-12,15-24,31-32,41-46,72H,7-8,13-14,25-30,33-40,47H2,1-6H3,(H9-2,69,70,71,73,74,75,76,77,78,79,80,85,86,87,88,89,90,91)/p+2
InChIKeyAWYVPIYJPYRGQL-UHFFFAOYSA-P
XLogP2.76
TPSA375.45 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.70
LogP ≤ 52.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

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-[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 with MolForge

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Launch Full Analysis

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-[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
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
3-[(4-butylphenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 55347238
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
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
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-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 4157842
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide
CID 46378229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NS(=O)c2cccc(NC(=O)C(C)(C)[n+]3cccc(CONCCCCNC(=O)c4ccc[n+](C(C)(C)C(=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-[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?
The InChIKey is AWYVPIYJPYRGQL-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H88N16O15S2/c1-67(2,65(90)73-50-17-9-19-54(41-50)100(92)79-52-21-23-56(58(43-52)95-5)75-77-63(88)61(86)70-26-13-29-81-33-37-97-38-34-81)83-31-11-15-48(45-83)47-99-72-28-8-7-25-69-60(85)49-16-12-32-84(46-49)68(3,4)66(91)74-51-18-10-20-55(42-51)101(93,94)80-53-22-24-57(59(44-53)96-6)76-78-64(89)62(87)71-27-14-30-82-35-39-98-40-36-82/h9-12,15-24,31-32,41-46,72H,7-8,13-14,25-30,33-40,47H2,1-6H3,(H9-2,69,70,71,73,74,75,76,77,78,79,80,85,86,87,88,89,90,91)/p+2.
What are the key properties of 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?
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 has a molecular weight of 1435.70 g/mol, XLogP of 2.76, 35 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59123610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).