N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C92H118N22O12 — CID 162646734

About N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162646734) has the molecular formula C92H118N22O12 and a molecular weight of 1724.10 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
• PubChem CID: 162646734
• Molecular Formula: C92H118N22O12
• Molecular Weight: 1724.10 g/mol
• Exact Mass: 1722.93
• IUPAC Name: N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
• SMILES: CNCCCCN(CC(=O)N(CCC(=O)N1CCCC1)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCO)C(=O)CN(CCC(=O)N1CCCC1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
• InChI: InChI=1S/C92H118N22O12/c1-94-31-4-5-37-111(86(122)63-114(49-50-115)88(124)61-112(39-29-83(119)108-33-6-7-34-108)82(118)20-13-52-126-71-18-11-16-65(54-71)90-97-73-26-22-67(56-77(73)101-90)92-99-75-28-24-69(58-79(75)103-92)107-47-43-105(3)44-48-107)60-87(123)113(40-30-84(120)109-35-8-9-36-109)62-85(121)110(59-80(93)116)38-14-32-95-81(117)19-12-51-125-70-17-10-15-64(53-70)89-96-72-25-21-66(55-76(72)100-89)91-98-74-27-23-68(57-78(74)102-91)106-45-41-104(2)42-46-106/h10-11,15-18,21-28,53-58,94,115H,4-9,12-14,19-20,29-52,59-63H2,1-3H3,(H2,93,116)(H,95,117)(H,96,100)(H,97,101)(H,98,102)(H,99,103)
• InChIKey: GDPOAAASFSBIHM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 392.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.10
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162646734) is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CNCCCCN(CC(=O)N(CCC(=O)N1CCCC1)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCO)C(=O)CN(CCC(=O)N1CCCC1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1.

What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The InChIKey is GDPOAAASFSBIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H118N22O12/c1-94-31-4-5-37-111(86(122)63-114(49-50-115)88(124)61-112(39-29-83(119)108-33-6-7-34-108)82(118)20-13-52-126-71-18-11-16-65(54-71)90-97-73-26-22-67(56-77(73)101-90)92-99-75-28-24-69(58-79(75)103-92)107-47-43-105(3)44-48-107)60-87(123)113(40-30-84(120)109-35-8-9-36-109)62-85(121)110(59-80(93)116)38-14-32-95-81(117)19-12-51-125-70-17-10-15-64(53-70)89-96-72-25-21-66(55-76(72)100-89)91-98-74-27-23-68(57-78(74)102-91)106-45-41-104(2)42-46-106/h10-11,15-18,21-28,53-58,94,115H,4-9,12-14,19-20,29-52,59-63H2,1-3H3,(H2,93,116)(H,95,117)(H,96,100)(H,97,101)(H,98,102)(H,99,103).

What are the key properties of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1724.10 g/mol, XLogP of 6.53, 43 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[2-hydroxyethyl-[2-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 162646734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).