4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide

C61H63N9O8S2 — CID 148844309

IUPAC4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(NCc3cnc(C)c(OCc4cccc(C#N)c4)c3CO)cc2)c(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C61H63N9O8S2/c1-39-58(77-37-42-12-10-11-41(27-42)29-62)54(35-71)48(30-66-39)32-68-51-25-21-44(22-26-51)53-14-7-9-16-57(53)80(75,76)70(61(3,4)5)34-46-18-17-45(60(63)64)28-47(46)38-78-59-40(2)67-31-49(55(59)36-72)33-69-50-23-19-43(20-24-50)52-13-6-8-15-56(52)79(65,73)74/h6-28,30-31,68-69,71-72H,32-38H2,1-5H3,(H3,63,64)(H2,65,73,74)
InChIKeyOWDUATZLJWUYLB-UHFFFAOYSA-N
MW1114.36 g/mol
LogP9.59
Rot. Bonds22

About 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide

4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 148844309) has the molecular formula C61H63N9O8S2 and a molecular weight of 1114.36 g/mol. Its IUPAC name is 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID148844309
Molecular FormulaC61H63N9O8S2
Molecular Weight1114.36 g/mol
Exact Mass1113.42
IUPAC Name4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(NCc3cnc(C)c(OCc4cccc(C#N)c4)c3CO)cc2)c(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C61H63N9O8S2/c1-39-58(77-37-42-12-10-11-41(27-42)29-62)54(35-71)48(30-66-39)32-68-51-25-21-44(22-26-51)53-14-7-9-16-57(53)80(75,76)70(61(3,4)5)34-46-18-17-45(60(63)64)28-47(46)38-78-59-40(2)67-31-49(55(59)36-72)33-69-50-23-19-43(20-24-50)52-13-6-8-15-56(52)79(65,73)74/h6-28,30-31,68-69,71-72H,32-38H2,1-5H3,(H3,63,64)(H2,65,73,74)
InChIKeyOWDUATZLJWUYLB-UHFFFAOYSA-N
XLogP9.59
TPSA279.96 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.36
LogP ≤ 59.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 148844309) is 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C(C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(NCc3cnc(C)c(OCc4cccc(C#N)c4)c3CO)cc2)c(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1.
What is the InChIKey of 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is OWDUATZLJWUYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63N9O8S2/c1-39-58(77-37-42-12-10-11-41(27-42)29-62)54(35-71)48(30-66-39)32-68-51-25-21-44(22-26-51)53-14-7-9-16-57(53)80(75,76)70(61(3,4)5)34-46-18-17-45(60(63)64)28-47(46)38-78-59-40(2)67-31-49(55(59)36-72)33-69-50-23-19-43(20-24-50)52-13-6-8-15-56(52)79(65,73)74/h6-28,30-31,68-69,71-72H,32-38H2,1-5H3,(H3,63,64)(H2,65,73,74).
What are the key properties of 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 1114.36 g/mol, XLogP of 9.59, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl-[2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]phenyl]sulfonylamino]methyl]-3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 148844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).