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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C89H112N22O10 — CID 162669024

IUPACN-[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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCNCCCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCCCNC)C(=O)CN(CCO)C(=O)CN(Cc1cccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C89H112N22O10/c1-91-30-5-7-34-108(58-82(116)107(57-79(90)113)36-14-33-94-80(114)20-12-47-120-69-18-9-16-63(49-69)86-95-71-26-22-65(51-75(71)99-86)88-97-73-28-24-67(53-77(73)101-88)105-41-37-103(3)38-42-105)83(117)59-109(35-8-6-31-92-2)84(118)60-110(45-46-112)85(119)61-111(56-62-15-11-32-93-55-62)81(115)21-13-48-121-70-19-10-17-64(50-70)87-96-72-27-23-66(52-76(72)100-87)89-98-74-29-25-68(54-78(74)102-89)106-43-39-104(4)40-44-106/h9-11,15-19,22-29,32,49-55,91-92,112H,5-8,12-14,20-21,30-31,33-48,56-61H2,1-4H3,(H2,90,113)(H,94,114)(H,95,99)(H,96,100)(H,97,101)(H,98,102)
InChIKeyIVONJSZEFGMNIO-UHFFFAOYSA-N
MW1650.02 g/mol
LogP7.10
Rot. Bonds44

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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162669024) has the molecular formula C89H112N22O10 and a molecular weight of 1650.02 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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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 NameN-[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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162669024
Molecular FormulaC89H112N22O10
Molecular Weight1650.02 g/mol
Exact Mass1648.89
IUPAC NameN-[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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCNCCCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCCCNC)C(=O)CN(CCO)C(=O)CN(Cc1cccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C89H112N22O10/c1-91-30-5-7-34-108(58-82(116)107(57-79(90)113)36-14-33-94-80(114)20-12-47-120-69-18-9-16-63(49-69)86-95-71-26-22-65(51-75(71)99-86)88-97-73-28-24-67(53-77(73)101-88)105-41-37-103(3)38-42-105)83(117)59-109(35-8-6-31-92-2)84(118)60-110(45-46-112)85(119)61-111(56-62-15-11-32-93-55-62)81(115)21-13-48-121-70-19-10-17-64(50-70)87-96-72-27-23-66(52-76(72)100-87)89-98-74-29-25-68(54-78(74)102-89)106-43-39-104(4)40-44-106/h9-11,15-19,22-29,32,49-55,91-92,112H,5-8,12-14,20-21,30-31,33-48,56-61H2,1-4H3,(H2,90,113)(H,94,114)(H,95,99)(H,96,100)(H,97,101)(H,98,102)
InChIKeyIVONJSZEFGMNIO-UHFFFAOYSA-N
XLogP7.10
TPSA377.06 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.02
LogP ≤ 57.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162669024) 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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(CCCCNC)C(=O)CN(CCO)C(=O)CN(Cc1cccnc1)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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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 IVONJSZEFGMNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H112N22O10/c1-91-30-5-7-34-108(58-82(116)107(57-79(90)113)36-14-33-94-80(114)20-12-47-120-69-18-9-16-63(49-69)86-95-71-26-22-65(51-75(71)99-86)88-97-73-28-24-67(53-77(73)101-88)105-41-37-103(3)38-42-105)83(117)59-109(35-8-6-31-92-2)84(118)60-110(45-46-112)85(119)61-111(56-62-15-11-32-93-55-62)81(115)21-13-48-121-70-19-10-17-64(50-70)87-96-72-27-23-66(52-76(72)100-87)89-98-74-29-25-68(54-78(74)102-89)106-43-39-104(4)40-44-106/h9-11,15-19,22-29,32,49-55,91-92,112H,5-8,12-14,20-21,30-31,33-48,56-61H2,1-4H3,(H2,90,113)(H,94,114)(H,95,99)(H,96,100)(H,97,101)(H,98,102).
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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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 1650.02 g/mol, XLogP of 7.10, 44 rotatable bonds, 9 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-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[4-(methylamino)butyl]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 162669024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).