3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide

C77H85N15O8S — CID 118271880

IUPAC3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide
SMILESCCN(CC)CCCNS(=O)(=O)c1cccc(Nc2cccc(C(=O)Nc3ccncc3)c2-c2cc(C(=O)NCCCN3CCOCC3)cc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2-c2c(Nc3cccc(C(=O)NCCCN4CCCC4)c3)cccc2C(=O)Nc2ccncc2)c1
InChIInChI=1S/C77H85N15O8S/c1-3-90(4-2)42-14-33-83-101(98,99)63-20-9-19-62(53-63)85-67-23-10-21-64(76(96)88-58-27-36-79-37-28-58)70(67)66-51-56(74(94)82-32-13-44-92-45-47-100-48-46-92)52-69(86-61-18-8-16-55(50-61)75(95)87-57-25-34-78-35-26-57)72(66)71-65(77(97)89-59-29-38-80-39-30-59)22-11-24-68(71)84-60-17-7-15-54(49-60)73(93)81-31-12-43-91-40-5-6-41-91/h7-11,15-30,34-39,49-53,83-86H,3-6,12-14,31-33,40-48H2,1-2H3,(H,81,93)(H,82,94)(H,78,87,95)(H,79,88,96)(H,80,89,97)
InChIKeyRPPILKHQVGYVGX-UHFFFAOYSA-N
MW1380.69 g/mol
LogP11.87
Rot. Bonds32

About 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide

3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide (PubChem CID 118271880) has the molecular formula C77H85N15O8S and a molecular weight of 1380.69 g/mol. Its IUPAC name is 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide
PubChem CID118271880
Molecular FormulaC77H85N15O8S
Molecular Weight1380.69 g/mol
Exact Mass1379.64
IUPAC Name3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide
SMILESCCN(CC)CCCNS(=O)(=O)c1cccc(Nc2cccc(C(=O)Nc3ccncc3)c2-c2cc(C(=O)NCCCN3CCOCC3)cc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2-c2c(Nc3cccc(C(=O)NCCCN4CCCC4)c3)cccc2C(=O)Nc2ccncc2)c1
InChIInChI=1S/C77H85N15O8S/c1-3-90(4-2)42-14-33-83-101(98,99)63-20-9-19-62(53-63)85-67-23-10-21-64(76(96)88-58-27-36-79-37-28-58)70(67)66-51-56(74(94)82-32-13-44-92-45-47-100-48-46-92)52-69(86-61-18-8-16-55(50-61)75(95)87-57-25-34-78-35-26-57)72(66)71-65(77(97)89-59-29-38-80-39-30-59)22-11-24-68(71)84-60-17-7-15-54(49-60)73(93)81-31-12-43-91-40-5-6-41-91/h7-11,15-30,34-39,49-53,83-86H,3-6,12-14,31-33,40-48H2,1-2H3,(H,81,93)(H,82,94)(H,78,87,95)(H,79,88,96)(H,80,89,97)
InChIKeyRPPILKHQVGYVGX-UHFFFAOYSA-N
XLogP11.87
TPSA285.38 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001380.69
LogP ≤ 511.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide?
The IUPAC name of 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide (CID 118271880) is 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide.
What is the SMILES notation for 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide?
The canonical SMILES for 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide is CCN(CC)CCCNS(=O)(=O)c1cccc(Nc2cccc(C(=O)Nc3ccncc3)c2-c2cc(C(=O)NCCCN3CCOCC3)cc(Nc3cccc(C(=O)Nc4ccncc4)c3)c2-c2c(Nc3cccc(C(=O)NCCCN4CCCC4)c3)cccc2C(=O)Nc2ccncc2)c1.
What is the InChIKey of 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide?
The InChIKey is RPPILKHQVGYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H85N15O8S/c1-3-90(4-2)42-14-33-83-101(98,99)63-20-9-19-62(53-63)85-67-23-10-21-64(76(96)88-58-27-36-79-37-28-58)70(67)66-51-56(74(94)82-32-13-44-92-45-47-100-48-46-92)52-69(86-61-18-8-16-55(50-61)75(95)87-57-25-34-78-35-26-57)72(66)71-65(77(97)89-59-29-38-80-39-30-59)22-11-24-68(71)84-60-17-7-15-54(49-60)73(93)81-31-12-43-91-40-5-6-41-91/h7-11,15-30,34-39,49-53,83-86H,3-6,12-14,31-33,40-48H2,1-2H3,(H,81,93)(H,82,94)(H,78,87,95)(H,79,88,96)(H,80,89,97).
What are the key properties of 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide?
3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide has a molecular weight of 1380.69 g/mol, XLogP of 11.87, 32 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-(diethylamino)propylsulfamoyl]anilino]-6-(pyridin-4-ylcarbamoyl)phenyl]-N-(3-morpholin-4-ylpropyl)-5-[3-(pyridin-4-ylcarbamoyl)anilino]-4-[2-(pyridin-4-ylcarbamoyl)-6-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]phenyl]benzamide is sourced from PubChem (CID 118271880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).