N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C86H105N21O11 — CID 162645691

IUPACN-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCOCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCN)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCN)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C86H105N21O11/c1-99-34-38-101(39-35-99)63-20-26-70-74(50-63)97-85(93-70)61-18-24-68-72(48-61)95-83(91-68)59-10-5-12-66(46-59)117-43-7-14-77(109)90-30-9-31-103(53-76(89)108)79(111)55-106(42-45-115-3)80(112)54-105(33-29-88)81(113)57-107(52-58-16-22-65(116-4)23-17-58)82(114)56-104(32-28-87)78(110)15-8-44-118-67-13-6-11-60(47-67)84-92-69-25-19-62(49-73(69)96-84)86-94-71-27-21-64(51-75(71)98-86)102-40-36-100(2)37-41-102/h5-6,10-13,16-27,46-51H,7-9,14-15,28-45,52-57,87-88H2,1-4H3,(H2,89,108)(H,90,109)(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyPGZDXDGTOHFAGV-UHFFFAOYSA-N
MW1608.92 g/mol
LogP6.29
Rot. Bonds40

About N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162645691) has the molecular formula C86H105N21O11 and a molecular weight of 1608.92 g/mol. Its IUPAC name is N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162645691
Molecular FormulaC86H105N21O11
Molecular Weight1608.92 g/mol
Exact Mass1607.83
IUPAC NameN-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCOCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCN)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCN)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C86H105N21O11/c1-99-34-38-101(39-35-99)63-20-26-70-74(50-63)97-85(93-70)61-18-24-68-72(48-61)95-83(91-68)59-10-5-12-66(46-59)117-43-7-14-77(109)90-30-9-31-103(53-76(89)108)79(111)55-106(42-45-115-3)80(112)54-105(33-29-88)81(113)57-107(52-58-16-22-65(116-4)23-17-58)82(114)56-104(32-28-87)78(110)15-8-44-118-67-13-6-11-60(47-67)84-92-69-25-19-62(49-73(69)96-84)86-94-71-27-21-64(51-75(71)98-86)102-40-36-100(2)37-41-102/h5-6,10-13,16-27,46-51H,7-9,14-15,28-45,52-57,87-88H2,1-4H3,(H2,89,108)(H,90,109)(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyPGZDXDGTOHFAGV-UHFFFAOYSA-N
XLogP6.29
TPSA390.38 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001608.92
LogP ≤ 56.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)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-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162645691) is N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)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-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)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-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is COCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCN)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCN)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is PGZDXDGTOHFAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H105N21O11/c1-99-34-38-101(39-35-99)63-20-26-70-74(50-63)97-85(93-70)61-18-24-68-72(48-61)95-83(91-68)59-10-5-12-66(46-59)117-43-7-14-77(109)90-30-9-31-103(53-76(89)108)79(111)55-106(42-45-115-3)80(112)54-105(33-29-88)81(113)57-107(52-58-16-22-65(116-4)23-17-58)82(114)56-104(32-28-87)78(110)15-8-44-118-67-13-6-11-60(47-67)84-92-69-25-19-62(49-73(69)96-84)86-94-71-27-21-64(51-75(71)98-86)102-40-36-100(2)37-41-102/h5-6,10-13,16-27,46-51H,7-9,14-15,28-45,52-57,87-88H2,1-4H3,(H2,89,108)(H,90,109)(H,91,95)(H,92,96)(H,93,97)(H,94,98).
What are the key properties of N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)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 1608.92 g/mol, XLogP of 6.29, 40 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)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 162645691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).