2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid

C87H111N21O10 — CID 171348077

IUPAC2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1
InChIInChI=1S/C87H111N21O10/c1-6-37-103(81(111)55-88-54-69-57-107(97-95-69)40-11-35-89-79(109)13-9-50-117-73-29-19-65(20-30-73)86-91-75-33-23-67(52-77(75)93-86)63-15-25-71(26-16-63)101-46-42-99(4)43-47-101)59-82(112)104(38-7-2)60-83(113)105(39-8-3)61-84(114)106(62-85(115)116)56-70-58-108(98-96-70)41-12-36-90-80(110)14-10-51-118-74-31-21-66(22-32-74)87-92-76-34-24-68(53-78(76)94-87)64-17-27-72(28-18-64)102-48-44-100(5)45-49-102/h15-34,52-53,57-58,88H,6-14,35-51,54-56,59-62H2,1-5H3,(H,89,109)(H,90,110)(H,91,93)(H,92,94)(H,115,116)
InChIKeyDSTODLDPUGADNH-UHFFFAOYSA-N
MW1610.98 g/mol
LogP8.44
Rot. Bonds44

About 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid

2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid (PubChem CID 171348077) has the molecular formula C87H111N21O10 and a molecular weight of 1610.98 g/mol. Its IUPAC name is 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid
PubChem CID171348077
Molecular FormulaC87H111N21O10
Molecular Weight1610.98 g/mol
Exact Mass1609.88
IUPAC Name2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1
InChIInChI=1S/C87H111N21O10/c1-6-37-103(81(111)55-88-54-69-57-107(97-95-69)40-11-35-89-79(109)13-9-50-117-73-29-19-65(20-30-73)86-91-75-33-23-67(52-77(75)93-86)63-15-25-71(26-16-63)101-46-42-99(4)43-47-101)59-82(112)104(38-7-2)60-83(113)105(39-8-3)61-84(114)106(62-85(115)116)56-70-58-108(98-96-70)41-12-36-90-80(110)14-10-51-118-74-31-21-66(22-32-74)87-92-76-34-24-68(53-78(76)94-87)64-17-27-72(28-18-64)102-48-44-100(5)45-49-102/h15-34,52-53,57-58,88H,6-14,35-51,54-56,59-62H2,1-5H3,(H,89,109)(H,90,110)(H,91,93)(H,92,94)(H,115,116)
InChIKeyDSTODLDPUGADNH-UHFFFAOYSA-N
XLogP8.44
TPSA338.97 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.98
LogP ≤ 58.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid (CID 171348077) is 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid is CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)O)Cc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)nn1.
What is the InChIKey of 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid?
The InChIKey is DSTODLDPUGADNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H111N21O10/c1-6-37-103(81(111)55-88-54-69-57-107(97-95-69)40-11-35-89-79(109)13-9-50-117-73-29-19-65(20-30-73)86-91-75-33-23-67(52-77(75)93-86)63-15-25-71(26-16-63)101-46-42-99(4)43-47-101)59-82(112)104(38-7-2)60-83(113)105(39-8-3)61-84(114)106(62-85(115)116)56-70-58-108(98-96-70)41-12-36-90-80(110)14-10-51-118-74-31-21-66(22-32-74)87-92-76-34-24-68(53-78(76)94-87)64-17-27-72(28-18-64)102-48-44-100(5)45-49-102/h15-34,52-53,57-58,88H,6-14,35-51,54-56,59-62H2,1-5H3,(H,89,109)(H,90,110)(H,91,93)(H,92,94)(H,115,116).
What are the key properties of 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid?
2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid has a molecular weight of 1610.98 g/mol, XLogP of 8.44, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl-[2-[[2-[[2-[[2-[[1-[3-[4-[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 171348077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).