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

C82H111N19O8 — CID 121442949

IUPACN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C82H111N19O8/c1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96/h15,19-20,23-28,44-49,51H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90)
InChIKeyHOYFMSYOCKTTRQ-UHFFFAOYSA-N
MW1490.91 g/mol
LogP9.76
Rot. Bonds35

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

N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 121442949) has the molecular formula C82H111N19O8 and a molecular weight of 1490.91 g/mol. Its IUPAC name is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID121442949
Molecular FormulaC82H111N19O8
Molecular Weight1490.91 g/mol
Exact Mass1489.89
IUPAC NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C82H111N19O8/c1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96/h15,19-20,23-28,44-49,51H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90)
InChIKeyHOYFMSYOCKTTRQ-UHFFFAOYSA-N
XLogP9.76
TPSA301.60 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.91
LogP ≤ 59.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 121442949) is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-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(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is HOYFMSYOCKTTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H111N19O8/c1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96/h15,19-20,23-28,44-49,51H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90).
What are the key properties of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1490.91 g/mol, XLogP of 9.76, 35 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 121442949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).