(3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate

C105H146N22O17 — CID 159418618

About (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate

(3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate (PubChem CID 159418618) has the molecular formula C105H146N22O17 and a molecular weight of 1988.46 g/mol. Its IUPAC name is (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate.

Molecular Properties

• Compound Name: (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate
• PubChem CID: 159418618
• Molecular Formula: C105H146N22O17
• Molecular Weight: 1988.46 g/mol
• Exact Mass: 1987.12
• IUPAC Name: (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate
• SMILES: NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCNCCCCCn3c(NC(=O)[C@H]4CCCN(c5cnccn5)C4)nc4ccccc43)cc2)c1.[H]/N=C(/CCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCNCCCCCn3c(NC(=O)[C@H]4CCCN(c5cnccn5)C4)nc4ccccc43)cc2)c1)OC
• InChI: InChI=1S/C54H75N11O9.C51H71N11O8/c1-69-50(55)15-7-11-42-16-21-49(66)47(39-42)63-62-45-19-17-43(18-20-45)52(67)59-24-10-30-71-32-34-73-36-38-74-37-35-72-33-31-70-29-9-23-56-22-5-2-6-28-65-48-14-4-3-13-46(48)60-54(65)61-53(68)44-12-8-27-64(41-44)51-40-57-25-26-58-51;52-19-18-40-12-17-47(63)45(37-40)60-59-43-15-13-41(14-16-43)49(64)56-22-8-28-67-30-32-69-34-36-70-35-33-68-31-29-66-27-7-21-53-20-4-1-5-26-62-46-11-3-2-10-44(46)57-51(62)58-50(65)42-9-6-25-61(39-42)48-38-54-23-24-55-48/h3-4,13-14,16-21,25-26,39-40,44,55-56,66H,2,5-12,15,22-24,27-38,41H2,1H3,(H,59,67)(H,60,61,68);2-3,10-17,23-24,37-38,42,53,63H,1,4-9,18-22,25-36,39,52H2,(H,56,64)(H,57,58,65)/b55-50-,63-62+;60-59+/t44-;42-/m00/s1
• InChIKey: LPMGBJXCHIWTIT-CAHGLPCTSA-N
• XLogP: 14.16
• TPSA: 475.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 70
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.46
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate?

The IUPAC name of (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate (CID 159418618) is (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate.

What is the SMILES notation for (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate?

The canonical SMILES for (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate is NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCNCCCCCn3c(NC(=O)[C@H]4CCCN(c5cnccn5)C4)nc4ccccc43)cc2)c1.[H]/N=C(/CCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCCOCCOCCOCCOCCOCCCNCCCCCn3c(NC(=O)[C@H]4CCCN(c5cnccn5)C4)nc4ccccc43)cc2)c1)OC.

What is the InChIKey of (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate?

The InChIKey is LPMGBJXCHIWTIT-CAHGLPCTSA-N. The full InChI is InChI=1S/C54H75N11O9.C51H71N11O8/c1-69-50(55)15-7-11-42-16-21-49(66)47(39-42)63-62-45-19-17-43(18-20-45)52(67)59-24-10-30-71-32-34-73-36-38-74-37-35-72-33-31-70-29-9-23-56-22-5-2-6-28-65-48-14-4-3-13-46(48)60-54(65)61-53(68)44-12-8-27-64(41-44)51-40-57-25-26-58-51;52-19-18-40-12-17-47(63)45(37-40)60-59-43-15-13-41(14-16-43)49(64)56-22-8-28-67-30-32-69-34-36-70-35-33-68-31-29-66-27-7-21-53-20-4-1-5-26-62-46-11-3-2-10-44(46)57-51(62)58-50(65)42-9-6-25-61(39-42)48-38-54-23-24-55-48/h3-4,13-14,16-21,25-26,39-40,44,55-56,66H,2,5-12,15,22-24,27-38,41H2,1H3,(H,59,67)(H,60,61,68);2-3,10-17,23-24,37-38,42,53,63H,1,4-9,18-22,25-36,39,52H2,(H,56,64)(H,57,58,65)/b55-50-,63-62+;60-59+/t44-;42-/m00/s1.

What are the key properties of (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate?

(3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate has a molecular weight of 1988.46 g/mol, XLogP of 14.16, 70 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[5-[3-[2-[2-[2-[2-[3-[[4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pentyl]benzimidazol-2-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide;methyl 4-[4-hydroxy-3-[[4-[3-[2-[2-[2-[2-[3-[5-[2-[[(3S)-1-pyrazin-2-ylpiperidine-3-carbonyl]amino]benzimidazol-1-yl]pentylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]phenyl]butanimidate is sourced from PubChem (CID 159418618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).