N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C94H121N27O10 — CID 162644742

IUPACN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)nn1
InChIInChI=1S/C94H121N27O10/c1-7-34-115(86(125)56-96-55-69-58-120(109-107-69)38-14-32-97-85(124)19-13-49-131-74-17-11-16-66(50-74)92-100-76-29-23-68(52-80(76)104-92)94-102-78-31-25-72(54-82(78)106-94)114-46-42-112(6)43-47-114)61-87(126)116(35-8-2)62-88(127)117(36-9-3)63-89(128)118(37-10-4)64-90(129)119(60-83(95)122)57-70-59-121(110-108-70)39-15-33-98-84(123)18-12-48-130-73-26-20-65(21-27-73)91-99-75-28-22-67(51-79(75)103-91)93-101-77-30-24-71(53-81(77)105-93)113-44-40-111(5)41-45-113/h11,16-17,20-31,50-54,58-59,96H,7-10,12-15,18-19,32-49,55-57,60-64H2,1-6H3,(H2,95,122)(H,97,124)(H,98,123)(H,99,103)(H,100,104)(H,101,105)(H,102,106)
InChIKeyNOGNNPPZSIOKPD-UHFFFAOYSA-N
MW1789.18 g/mol
LogP7.84
Rot. Bonds48

About N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162644742) has the molecular formula C94H121N27O10 and a molecular weight of 1789.18 g/mol. Its IUPAC name is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162644742
Molecular FormulaC94H121N27O10
Molecular Weight1789.18 g/mol
Exact Mass1787.98
IUPAC NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)nn1
InChIInChI=1S/C94H121N27O10/c1-7-34-115(86(125)56-96-55-69-58-120(109-107-69)38-14-32-97-85(124)19-13-49-131-74-17-11-16-66(50-74)92-100-76-29-23-68(52-80(76)104-92)94-102-78-31-25-72(54-82(78)106-94)114-46-42-112(6)43-47-114)61-87(126)116(35-8-2)62-88(127)117(36-9-3)63-89(128)118(37-10-4)64-90(129)119(60-83(95)122)57-70-59-121(110-108-70)39-15-33-98-84(123)18-12-48-130-73-26-20-65(21-27-73)91-99-75-28-22-67(51-79(75)103-91)93-101-77-30-24-71(53-81(77)105-93)113-44-40-111(5)41-45-113/h11,16-17,20-31,50-54,58-59,96H,7-10,12-15,18-19,32-49,55-57,60-64H2,1-6H3,(H2,95,122)(H,97,124)(H,98,123)(H,99,103)(H,100,104)(H,101,105)(H,102,106)
InChIKeyNOGNNPPZSIOKPD-UHFFFAOYSA-N
XLogP7.84
TPSA422.43 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001789.18
LogP ≤ 57.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[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-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162644742) is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)nn1.
What is the InChIKey of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is NOGNNPPZSIOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H121N27O10/c1-7-34-115(86(125)56-96-55-69-58-120(109-107-69)38-14-32-97-85(124)19-13-49-131-74-17-11-16-66(50-74)92-100-76-29-23-68(52-80(76)104-92)94-102-78-31-25-72(54-82(78)106-94)114-46-42-112(6)43-47-114)61-87(126)116(35-8-2)62-88(127)117(36-9-3)63-89(128)118(37-10-4)64-90(129)119(60-83(95)122)57-70-59-121(110-108-70)39-15-33-98-84(123)18-12-48-130-73-26-20-65(21-27-73)91-99-75-28-22-67(51-79(75)103-91)93-101-77-30-24-71(53-81(77)105-93)113-44-40-111(5)41-45-113/h11,16-17,20-31,50-54,58-59,96H,7-10,12-15,18-19,32-49,55-57,60-64H2,1-6H3,(H2,95,122)(H,97,124)(H,98,123)(H,99,103)(H,100,104)(H,101,105)(H,102,106).
What are the key properties of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1789.18 g/mol, XLogP of 7.84, 48 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 162644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).