N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C103H144N22O9 — CID 168742112

About N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 168742112) has the molecular formula C103H144N22O9 and a molecular weight of 1834.43 g/mol. Its IUPAC name is N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
• PubChem CID: 168742112
• Molecular Formula: C103H144N22O9
• Molecular Weight: 1834.43 g/mol
• Exact Mass: 1833.15
• IUPAC Name: N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
• SMILES: CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(-c5ccc(N6CCN(C)CC6)cc5)ccc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(-c5ccc(N6CCN(C)CC6)cc5)ccc4[nH]3)cc2C(C)(C)C)nn1
• InChI: InChI=1S/C103H144N22O9/c1-18-41-120(92(129)63-105-62-77-65-124(114-112-77)44-23-39-106-90(127)25-21-54-133-96-81(100(4,5)6)56-75(57-82(96)101(7,8)9)98-108-85-37-31-73(60-87(85)110-98)71-27-33-79(34-28-71)118-50-46-116(16)47-51-118)68-93(130)121(42-19-2)69-94(131)122(43-20-3)70-95(132)123(67-89(104)126)64-78-66-125(115-113-78)45-24-40-107-91(128)26-22-55-134-97-83(102(10,11)12)58-76(59-84(97)103(13,14)15)99-109-86-38-32-74(61-88(86)111-99)72-29-35-80(36-30-72)119-52-48-117(17)49-53-119/h27-38,56-61,65-66,105H,18-26,39-55,62-64,67-70H2,1-17H3,(H2,104,126)(H,106,127)(H,107,128)(H,108,110)(H,109,111)
• InChIKey: DFHXHNRKMHGFOT-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 344.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.43
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The IUPAC name of N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 168742112) is N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

What is the SMILES notation for N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The canonical SMILES for N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(-c5ccc(N6CCN(C)CC6)cc5)ccc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(-c5ccc(N6CCN(C)CC6)cc5)ccc4[nH]3)cc2C(C)(C)C)nn1.

What is the InChIKey of N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

The InChIKey is DFHXHNRKMHGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H144N22O9/c1-18-41-120(92(129)63-105-62-77-65-124(114-112-77)44-23-39-106-90(127)25-21-54-133-96-81(100(4,5)6)56-75(57-82(96)101(7,8)9)98-108-85-37-31-73(60-87(85)110-98)71-27-33-79(34-28-71)118-50-46-116(16)47-51-118)68-93(130)121(42-19-2)69-94(131)122(43-20-3)70-95(132)123(67-89(104)126)64-78-66-125(115-113-78)45-24-40-107-91(128)26-22-55-134-97-83(102(10,11)12)58-76(59-84(97)103(13,14)15)99-109-86-38-32-74(61-88(86)111-99)72-29-35-80(36-30-72)119-52-48-117(17)49-53-119/h27-38,56-61,65-66,105H,18-26,39-55,62-64,67-70H2,1-17H3,(H2,104,126)(H,106,127)(H,107,128)(H,108,110)(H,109,111).

What are the key properties of N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?

N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1834.43 g/mol, XLogP of 13.03, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 168742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).