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

C90H111N21O10 — CID 162674109

IUPACN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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(CC(=O)N(CC(=O)N(CCO)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C1CCCCC1)Cc1cccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C90H111N21O10/c1-92-32-7-8-35-108(82(115)23-13-48-121-71-21-10-17-64(50-71)88-96-73-29-25-66(52-77(73)100-88)90-98-75-31-27-69(54-79(75)102-90)106-43-39-104(3)40-44-106)59-84(117)110(56-62-15-11-33-93-55-62)60-86(119)111(67-18-5-4-6-19-67)61-85(118)109(45-46-112)58-83(116)107(57-80(91)113)36-14-34-94-81(114)22-12-47-120-70-20-9-16-63(49-70)87-95-72-28-24-65(51-76(72)99-87)89-97-74-30-26-68(53-78(74)101-89)105-41-37-103(2)38-42-105/h9-11,15-17,20-21,24-31,33,49-55,67,92,112H,4-8,12-14,18-19,22-23,32,34-48,56-61H2,1-3H3,(H2,91,113)(H,94,114)(H,95,99)(H,96,100)(H,97,101)(H,98,102)
InChIKeyXPCXBVIJLAUJIU-UHFFFAOYSA-N
MW1647.01 g/mol
LogP8.44
Rot. Bonds40

About N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162674109) has the molecular formula C90H111N21O10 and a molecular weight of 1647.01 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162674109
Molecular FormulaC90H111N21O10
Molecular Weight1647.01 g/mol
Exact Mass1645.88
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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(CC(=O)N(CC(=O)N(CCO)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C1CCCCC1)Cc1cccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C90H111N21O10/c1-92-32-7-8-35-108(82(115)23-13-48-121-71-21-10-17-64(50-71)88-96-73-29-25-66(52-77(73)100-88)90-98-75-31-27-69(54-79(75)102-90)106-43-39-104(3)40-44-106)59-84(117)110(56-62-15-11-33-93-55-62)60-86(119)111(67-18-5-4-6-19-67)61-85(118)109(45-46-112)58-83(116)107(57-80(91)113)36-14-34-94-81(114)22-12-47-120-70-20-9-16-63(49-70)87-95-72-28-24-65(51-76(72)99-87)89-97-74-30-26-68(53-78(74)101-89)105-41-37-103(2)38-42-105/h9-11,15-17,20-21,24-31,33,49-55,67,92,112H,4-8,12-14,18-19,22-23,32,34-48,56-61H2,1-3H3,(H2,91,113)(H,94,114)(H,95,99)(H,96,100)(H,97,101)(H,98,102)
InChIKeyXPCXBVIJLAUJIU-UHFFFAOYSA-N
XLogP8.44
TPSA365.03 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.01
LogP ≤ 58.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)amino]acetyl]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-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162674109) is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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(CC(=O)N(CC(=O)N(CCO)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C1CCCCC1)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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 XPCXBVIJLAUJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H111N21O10/c1-92-32-7-8-35-108(82(115)23-13-48-121-71-21-10-17-64(50-71)88-96-73-29-25-66(52-77(73)100-88)90-98-75-31-27-69(54-79(75)102-90)106-43-39-104(3)40-44-106)59-84(117)110(56-62-15-11-33-93-55-62)60-86(119)111(67-18-5-4-6-19-67)61-85(118)109(45-46-112)58-83(116)107(57-80(91)113)36-14-34-94-81(114)22-12-47-120-70-20-9-16-63(49-70)87-95-72-28-24-65(51-76(72)99-87)89-97-74-30-26-68(53-78(74)101-89)105-41-37-103(2)38-42-105/h9-11,15-17,20-21,24-31,33,49-55,67,92,112H,4-8,12-14,18-19,22-23,32,34-48,56-61H2,1-3H3,(H2,91,113)(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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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 1647.01 g/mol, XLogP of 8.44, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[cyclohexyl-[2-[[2-[4-(methylamino)butyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]amino]acetyl]-(2-hydroxyethyl)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 162674109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).