N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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

C85H107N23O9 — CID 162666445

IUPACN-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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
SMILESCNCCCCN(CC(=O)N(CCN)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(C)C(=O)CN(CCCn1ccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C85H107N23O9/c1-88-28-5-6-32-107(79(113)54-101(4)78(112)55-106(34-12-31-102-36-30-89-58-102)77(111)18-10-46-117-66-16-8-14-60(48-66)83-92-68-24-20-62(50-72(68)96-83)85-94-70-26-22-64(52-74(70)98-85)104-43-39-100(3)40-44-104)56-81(115)108(35-27-86)57-80(114)105(53-75(87)109)33-11-29-90-76(110)17-9-45-116-65-15-7-13-59(47-65)82-91-67-23-19-61(49-71(67)95-82)84-93-69-25-21-63(51-73(69)97-84)103-41-37-99(2)38-42-103/h7-8,13-16,19-26,30,36,47-52,58,88H,5-6,9-12,17-18,27-29,31-35,37-46,53-57,86H2,1-4H3,(H2,87,109)(H,90,110)(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyFGUUFHUZEJRSMA-UHFFFAOYSA-N
MW1594.94 g/mol
LogP6.39
Rot. Bonds41

About N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 162666445) has the molecular formula C85H107N23O9 and a molecular weight of 1594.94 g/mol. Its IUPAC name is N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 CID162666445
Molecular FormulaC85H107N23O9
Molecular Weight1594.94 g/mol
Exact Mass1593.86
IUPAC NameN-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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
SMILESCNCCCCN(CC(=O)N(CCN)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(C)C(=O)CN(CCCn1ccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C85H107N23O9/c1-88-28-5-6-32-107(79(113)54-101(4)78(112)55-106(34-12-31-102-36-30-89-58-102)77(111)18-10-46-117-66-16-8-14-60(48-66)83-92-68-24-20-62(50-72(68)96-83)85-94-70-26-22-64(52-74(70)98-85)104-43-39-100(3)40-44-104)56-81(115)108(35-27-86)57-80(114)105(53-75(87)109)33-11-29-90-76(110)17-9-45-116-65-15-7-13-59(47-65)82-91-67-23-19-61(49-71(67)95-82)84-93-69-25-21-63(51-73(69)97-84)103-41-37-99(2)38-42-103/h7-8,13-16,19-26,30,36,47-52,58,88H,5-6,9-12,17-18,27-29,31-35,37-46,53-57,86H2,1-4H3,(H2,87,109)(H,90,110)(H,91,95)(H,92,96)(H,93,97)(H,94,98)
InChIKeyFGUUFHUZEJRSMA-UHFFFAOYSA-N
XLogP6.39
TPSA375.75 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.94
LogP ≤ 56.39
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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 162666445) is N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 CNCCCCN(CC(=O)N(CCN)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(C)C(=O)CN(CCCn1ccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 FGUUFHUZEJRSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H107N23O9/c1-88-28-5-6-32-107(79(113)54-101(4)78(112)55-106(34-12-31-102-36-30-89-58-102)77(111)18-10-46-117-66-16-8-14-60(48-66)83-92-68-24-20-62(50-72(68)96-83)85-94-70-26-22-64(52-74(70)98-85)104-43-39-100(3)40-44-104)56-81(115)108(35-27-86)57-80(114)105(53-75(87)109)33-11-29-90-76(110)17-9-45-116-65-15-7-13-59(47-65)82-91-67-23-19-61(49-71(67)95-82)84-93-69-25-21-63(51-73(69)97-84)103-41-37-99(2)38-42-103/h7-8,13-16,19-26,30,36,47-52,58,88H,5-6,9-12,17-18,27-29,31-35,37-46,53-57,86H2,1-4H3,(H2,87,109)(H,90,110)(H,91,95)(H,92,96)(H,93,97)(H,94,98).
What are the key properties of N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 1594.94 g/mol, XLogP of 6.39, 41 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]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 162666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).