N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C108H153N23O10 — CID 171347279

IUPACN-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-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)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1
InChIInChI=1S/C108H153N23O10/c1-19-43-125(96(135)66-110-65-81-68-130(119-117-81)47-25-41-111-94(133)27-23-57-140-101-85(105(5,6)7)59-79(60-86(101)106(8,9)10)103-113-89-39-33-77(63-91(89)115-103)75-29-35-83(36-30-75)123-53-49-121(17)50-54-123)71-97(136)126(44-20-2)72-98(137)127(45-21-3)73-99(138)128(46-22-4)74-100(139)129(70-93(109)132)67-82-69-131(120-118-82)48-26-42-112-95(134)28-24-58-141-102-87(107(11,12)13)61-80(62-88(102)108(14,15)16)104-114-90-40-34-78(64-92(90)116-104)76-31-37-84(38-32-76)124-55-51-122(18)52-56-124/h29-40,59-64,68-69,110H,19-28,41-58,65-67,70-74H2,1-18H3,(H2,109,132)(H,111,133)(H,112,134)(H,113,115)(H,114,116)
InChIKeyZACWLFIULQVJHI-UHFFFAOYSA-N
MW1933.56 g/mol
LogP13.27
Rot. Bonds48

About N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 171347279) has the molecular formula C108H153N23O10 and a molecular weight of 1933.56 g/mol. Its IUPAC name is N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID171347279
Molecular FormulaC108H153N23O10
Molecular Weight1933.56 g/mol
Exact Mass1932.22
IUPAC NameN-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-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)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1
InChIInChI=1S/C108H153N23O10/c1-19-43-125(96(135)66-110-65-81-68-130(119-117-81)47-25-41-111-94(133)27-23-57-140-101-85(105(5,6)7)59-79(60-86(101)106(8,9)10)103-113-89-39-33-77(63-91(89)115-103)75-29-35-83(36-30-75)123-53-49-121(17)50-54-123)71-97(136)126(44-20-2)72-98(137)127(45-21-3)73-99(138)128(46-22-4)74-100(139)129(70-93(109)132)67-82-69-131(120-118-82)48-26-42-112-95(134)28-24-58-141-102-87(107(11,12)13)61-80(62-88(102)108(14,15)16)104-114-90-40-34-78(64-92(90)116-104)76-31-37-84(38-32-76)124-55-51-122(18)52-56-124/h29-40,59-64,68-69,110H,19-28,41-58,65-67,70-74H2,1-18H3,(H2,109,132)(H,111,133)(H,112,134)(H,113,115)(H,114,116)
InChIKeyZACWLFIULQVJHI-UHFFFAOYSA-N
XLogP13.27
TPSA365.07 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001933.56
LogP ≤ 513.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-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-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 171347279) is N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-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)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2C(C)(C)C)nn1.
What is the InChIKey of N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is ZACWLFIULQVJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H153N23O10/c1-19-43-125(96(135)66-110-65-81-68-130(119-117-81)47-25-41-111-94(133)27-23-57-140-101-85(105(5,6)7)59-79(60-86(101)106(8,9)10)103-113-89-39-33-77(63-91(89)115-103)75-29-35-83(36-30-75)123-53-49-121(17)50-54-123)71-97(136)126(44-20-2)72-98(137)127(45-21-3)73-99(138)128(46-22-4)74-100(139)129(70-93(109)132)67-82-69-131(120-118-82)48-26-42-112-95(134)28-24-58-141-102-87(107(11,12)13)61-80(62-88(102)108(14,15)16)104-114-90-40-34-78(64-92(90)116-104)76-31-37-84(38-32-76)124-55-51-122(18)52-56-124/h29-40,59-64,68-69,110H,19-28,41-58,65-67,70-74H2,1-18H3,(H2,109,132)(H,111,133)(H,112,134)(H,113,115)(H,114,116).
What are the key properties of N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1933.56 g/mol, XLogP of 13.27, 48 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 171347279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).