[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C60H64B4N8O12+4 — CID 25224875

IUPAC[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNC(=O)C(CNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C60H60B4N8O12/c1-41(2)57(73)65-24-13-25-66-60(76)56(68-59(75)51-29-49(38-72(40-51)36-47-17-6-10-23-55(47)64(83)84)43-19-12-27-70(32-43)34-45-15-4-8-21-53(45)62(79)80)30-67-58(74)50-28-48(37-71(39-50)35-46-16-5-9-22-54(46)63(81)82)42-18-11-26-69(31-42)33-44-14-3-7-20-52(44)61(77)78/h3-12,14-23,26-29,31-32,37-40,56,77-84H,1,13,24-25,30,33-36H2,2H3/p+4
InChIKeyFEBRSDYWCVSJHK-UHFFFAOYSA-R
MW1132.46 g/mol
LogP-3.19
Rot. Bonds25

About [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 25224875) has the molecular formula C60H64B4N8O12+4 and a molecular weight of 1132.46 g/mol. Its IUPAC name is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID25224875
Molecular FormulaC60H64B4N8O12+4
Molecular Weight1132.46 g/mol
Exact Mass1132.50
IUPAC Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNC(=O)C(CNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C60H60B4N8O12/c1-41(2)57(73)65-24-13-25-66-60(76)56(68-59(75)51-29-49(38-72(40-51)36-47-17-6-10-23-55(47)64(83)84)43-19-12-27-70(32-43)34-45-15-4-8-21-53(45)62(79)80)30-67-58(74)50-28-48(37-71(39-50)35-46-16-5-9-22-54(46)63(81)82)42-18-11-26-69(31-42)33-44-14-3-7-20-52(44)61(77)78/h3-12,14-23,26-29,31-32,37-40,56,77-84H,1,13,24-25,30,33-36H2,2H3/p+4
InChIKeyFEBRSDYWCVSJHK-UHFFFAOYSA-R
XLogP-3.19
TPSA293.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.46
LogP ≤ 5-3.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 25224875) is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCNC(=O)C(CNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.
What is the InChIKey of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is FEBRSDYWCVSJHK-UHFFFAOYSA-R. The full InChI is InChI=1S/C60H60B4N8O12/c1-41(2)57(73)65-24-13-25-66-60(76)56(68-59(75)51-29-49(38-72(40-51)36-47-17-6-10-23-55(47)64(83)84)43-19-12-27-70(32-43)34-45-15-4-8-21-53(45)62(79)80)30-67-58(74)50-28-48(37-71(39-50)35-46-16-5-9-22-54(46)63(81)82)42-18-11-26-69(31-42)33-44-14-3-7-20-52(44)61(77)78/h3-12,14-23,26-29,31-32,37-40,56,77-84H,1,13,24-25,30,33-36H2,2H3/p+4.
What are the key properties of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 1132.46 g/mol, XLogP of -3.19, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 25224875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).