N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

C78H109N15O12 — CID 126562200

About N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 126562200) has the molecular formula C78H109N15O12 and a molecular weight of 1448.82 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 126562200
• Molecular Formula: C78H109N15O12
• Molecular Weight: 1448.82 g/mol
• Exact Mass: 1447.84
• IUPAC Name: N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN4CCN(Cc5ccc(C(=O)Nc6ccc(C)c(Nc7nccc(-c8cccnc8)n7)c6)cc5)CC4)CC3)cc2)cc1N
• InChI: InChI=1S/C78H109N15O12/c1-60-12-22-67(55-69(60)79)86-76(98)64-18-14-62(15-19-64)58-92-39-35-90(36-40-92)33-25-74(96)83-30-7-45-102-49-53-104-51-47-100-43-5-28-81-72(94)10-3-11-73(95)82-29-6-44-101-48-52-105-54-50-103-46-8-31-84-75(97)26-34-91-37-41-93(42-38-91)59-63-16-20-65(21-17-63)77(99)87-68-23-13-61(2)71(56-68)89-78-85-32-24-70(88-78)66-9-4-27-80-57-66/h4,9,12-24,27,32,55-57H,3,5-8,10-11,25-26,28-31,33-54,58-59,79H2,1-2H3,(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,86,98)(H,87,99)(H,85,88,89)
• InChIKey: NNWGAYFKXQQWHV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 319.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.82
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 126562200) is N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN4CCN(Cc5ccc(C(=O)Nc6ccc(C)c(Nc7nccc(-c8cccnc8)n7)c6)cc5)CC4)CC3)cc2)cc1N.

What is the InChIKey of N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is NNWGAYFKXQQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H109N15O12/c1-60-12-22-67(55-69(60)79)86-76(98)64-18-14-62(15-19-64)58-92-39-35-90(36-40-92)33-25-74(96)83-30-7-45-102-49-53-104-51-47-100-43-5-28-81-72(94)10-3-11-73(95)82-29-6-44-101-48-52-105-54-50-103-46-8-31-84-75(97)26-34-91-37-41-93(42-38-91)59-63-16-20-65(21-17-63)77(99)87-68-23-13-61(2)71(56-68)89-78-85-32-24-70(88-78)66-9-4-27-80-57-66/h4,9,12-24,27,32,55-57H,3,5-8,10-11,25-26,28-31,33-54,58-59,79H2,1-2H3,(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,86,98)(H,87,99)(H,85,88,89).

What are the key properties of N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 1448.82 g/mol, XLogP of 7.00, 49 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[3-[4-[[4-[(3-amino-4-methylphenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[2-[2-[3-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 126562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).