[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid

C34H46B4N4O8 — CID 101238399

IUPAC[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CNCCN(CCN(CCNCc1ccccc1B(O)O)Cc1ccccc1B(O)O)Cc1ccccc1B(O)O
InChIInChI=1S/C34H46B4N4O8/c43-35(44)31-13-5-1-9-27(31)23-39-17-19-41(25-29-11-3-7-15-33(29)37(47)48)21-22-42(26-30-12-4-8-16-34(30)38(49)50)20-18-40-24-28-10-2-6-14-32(28)36(45)46/h1-16,39-40,43-50H,17-26H2
InChIKeyCTDSIOKPVWZHIG-UHFFFAOYSA-N
MW682.01 g/mol
LogP-3.71
Rot. Bonds21

About [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid

[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid (PubChem CID 101238399) has the molecular formula C34H46B4N4O8 and a molecular weight of 682.01 g/mol. Its IUPAC name is [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid
PubChem CID101238399
Molecular FormulaC34H46B4N4O8
Molecular Weight682.01 g/mol
Exact Mass682.37
IUPAC Name[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CNCCN(CCN(CCNCc1ccccc1B(O)O)Cc1ccccc1B(O)O)Cc1ccccc1B(O)O
InChIInChI=1S/C34H46B4N4O8/c43-35(44)31-13-5-1-9-27(31)23-39-17-19-41(25-29-11-3-7-15-33(29)37(47)48)21-22-42(26-30-12-4-8-16-34(30)38(49)50)20-18-40-24-28-10-2-6-14-32(28)36(45)46/h1-16,39-40,43-50H,17-26H2
InChIKeyCTDSIOKPVWZHIG-UHFFFAOYSA-N
XLogP-3.71
TPSA192.38 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.01
LogP ≤ 5-3.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

N'-[[2-(ethylaminomethyl)phenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 62436903
[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
CID 25052261
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N-ethyl-N-[[2-(ethylaminomethyl)phenyl]methyl]propan-1-amine
CID 62422900
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
N-[(2-aminophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66385429
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
2-methyl-N-(2-methylpropyl)-N-[[2-(propylaminomethyl)phenyl]methyl]propan-1-amine
CID 63491895
N',N'-diethyl-N-[[2-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54861568
N',N'-diethyl-N-(naphthalen-1-ylmethyl)ethane-1,2-diamine;dihydrochloride
CID 17294534
N-[(2-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 62392429
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720660

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid (CID 101238399) is [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid is OB(O)c1ccccc1CNCCN(CCN(CCNCc1ccccc1B(O)O)Cc1ccccc1B(O)O)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The InChIKey is CTDSIOKPVWZHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46B4N4O8/c43-35(44)31-13-5-1-9-27(31)23-39-17-19-41(25-29-11-3-7-15-33(29)37(47)48)21-22-42(26-30-12-4-8-16-34(30)38(49)50)20-18-40-24-28-10-2-6-14-32(28)36(45)46/h1-16,39-40,43-50H,17-26H2.
What are the key properties of [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 682.01 g/mol, XLogP of -3.71, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 101238399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).