2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide

C135H157B4Br3N17O24+7 — CID 161142731

IUPAC2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide
SMILESBr.C=O.CC(C)(NCCCCC(N)C(=O)NCC(=O)O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.NCCCCC(N)C(=O)NCC(=O)O.NCCCCC(N)C(=O)NCC(=O)O.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.O=Cc1ccc(CBr)cc1.O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.OB(O)c1ccccc1C[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C35H42BN5O5.C25H22BN2O4.C25H23BN2O3.C17H16BN2O2.C8H7BrO2.C8H7BrO.2C8H17N3O3.CH2O.BrH/c1-35(2,39-18-6-5-9-32(37)34(44)38-23-33(42)43)30-12-10-26(11-13-30)24-40-19-14-27(15-20-40)28-16-21-41(22-17-28)25-29-7-3-4-8-31(29)36(45)46;29-25(30)22-7-5-19(6-8-22)17-27-13-9-20(10-14-27)21-11-15-28(16-12-21)18-23-3-1-2-4-24(23)26(31)32;29-19-21-7-5-20(6-8-21)17-27-13-9-22(10-14-27)23-11-15-28(16-12-23)18-24-3-1-2-4-25(24)26(30)31;21-18(22)17-4-2-1-3-16(17)13-20-11-7-15(8-12-20)14-5-9-19-10-6-14;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;2*9-4-2-1-3-6(10)8(14)11-5-7(12)13;1-2;/h3-4,7-8,10-17,19-22,32,39,45-46H,5-6,9,18,23-25,37H2,1-2H3;1-16,31-32H,17-18H2;1-16,19,30-31H,17-18H2;1-12,21-22H,13H2;1-4H,5H2,(H,10,11);1-4,6H,5H2;2*6H,1-5,9-10H2,(H,11,14)(H,12,13);1H2;1H/q;+1;+2;+1;;;;;;/p+3
InChIKeyXNCKQRPUGHJQDL-UHFFFAOYSA-Q
MW2684.80 g/mol
LogP7.27
Rot. Bonds52

About 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide

2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide (PubChem CID 161142731) has the molecular formula C135H157B4Br3N17O24+7 and a molecular weight of 2684.80 g/mol. Its IUPAC name is 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide.

Molecular Properties

Compound Name2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide
PubChem CID161142731
Molecular FormulaC135H157B4Br3N17O24+7
Molecular Weight2684.80 g/mol
Exact Mass2680.95
IUPAC Name2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide
SMILESBr.C=O.CC(C)(NCCCCC(N)C(=O)NCC(=O)O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.NCCCCC(N)C(=O)NCC(=O)O.NCCCCC(N)C(=O)NCC(=O)O.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.O=Cc1ccc(CBr)cc1.O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.OB(O)c1ccccc1C[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C35H42BN5O5.C25H22BN2O4.C25H23BN2O3.C17H16BN2O2.C8H7BrO2.C8H7BrO.2C8H17N3O3.CH2O.BrH/c1-35(2,39-18-6-5-9-32(37)34(44)38-23-33(42)43)30-12-10-26(11-13-30)24-40-19-14-27(15-20-40)28-16-21-41(22-17-28)25-29-7-3-4-8-31(29)36(45)46;29-25(30)22-7-5-19(6-8-22)17-27-13-9-20(10-14-27)21-11-15-28(16-12-21)18-23-3-1-2-4-24(23)26(31)32;29-19-21-7-5-20(6-8-21)17-27-13-9-22(10-14-27)23-11-15-28(16-12-23)18-24-3-1-2-4-25(24)26(30)31;21-18(22)17-4-2-1-3-16(17)13-20-11-7-15(8-12-20)14-5-9-19-10-6-14;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;2*9-4-2-1-3-6(10)8(14)11-5-7(12)13;1-2;/h3-4,7-8,10-17,19-22,32,39,45-46H,5-6,9,18,23-25,37H2,1-2H3;1-16,31-32H,17-18H2;1-16,19,30-31H,17-18H2;1-12,21-22H,13H2;1-4H,5H2,(H,10,11);1-4,6H,5H2;2*6H,1-5,9-10H2,(H,11,14)(H,12,13);1H2;1H/q;+1;+2;+1;;;;;;/p+3
InChIKeyXNCKQRPUGHJQDL-UHFFFAOYSA-Q
XLogP7.27
TPSA669.03 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds52
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002684.80
LogP ≤ 57.27
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide?
The IUPAC name of 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide (CID 161142731) is 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide.
What is the SMILES notation for 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide?
The canonical SMILES for 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide is Br.C=O.CC(C)(NCCCCC(N)C(=O)NCC(=O)O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.NCCCCC(N)C(=O)NCC(=O)O.NCCCCC(N)C(=O)NCC(=O)O.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.O=Cc1ccc(CBr)cc1.O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4B(O)O)cc3)cc2)cc1.OB(O)c1ccccc1C[n+]1ccc(-c2ccncc2)cc1.
What is the InChIKey of 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide?
The InChIKey is XNCKQRPUGHJQDL-UHFFFAOYSA-Q. The full InChI is InChI=1S/C35H42BN5O5.C25H22BN2O4.C25H23BN2O3.C17H16BN2O2.C8H7BrO2.C8H7BrO.2C8H17N3O3.CH2O.BrH/c1-35(2,39-18-6-5-9-32(37)34(44)38-23-33(42)43)30-12-10-26(11-13-30)24-40-19-14-27(15-20-40)28-16-21-41(22-17-28)25-29-7-3-4-8-31(29)36(45)46;29-25(30)22-7-5-19(6-8-22)17-27-13-9-20(10-14-27)21-11-15-28(16-12-21)18-23-3-1-2-4-24(23)26(31)32;29-19-21-7-5-20(6-8-21)17-27-13-9-22(10-14-27)23-11-15-28(16-12-23)18-24-3-1-2-4-25(24)26(30)31;21-18(22)17-4-2-1-3-16(17)13-20-11-7-15(8-12-20)14-5-9-19-10-6-14;9-5-6-1-3-7(4-2-6)8(10)11;9-5-7-1-3-8(6-10)4-2-7;2*9-4-2-1-3-6(10)8(14)11-5-7(12)13;1-2;/h3-4,7-8,10-17,19-22,32,39,45-46H,5-6,9,18,23-25,37H2,1-2H3;1-16,31-32H,17-18H2;1-16,19,30-31H,17-18H2;1-12,21-22H,13H2;1-4H,5H2,(H,10,11);1-4,6H,5H2;2*6H,1-5,9-10H2,(H,11,14)(H,12,13);1H2;1H/q;+1;+2;+1;;;;;;/p+3.
What are the key properties of 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide?
2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide has a molecular weight of 2684.80 g/mol, XLogP of 7.27, 52 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide is sourced from PubChem (CID 161142731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).