[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid

C93H176B7Cl3N10O28 — CID 158149804

IUPAC[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid
SMILESCCC(CCCCB(O)O)C(=O)O.CNC(CCCCB(O)O)CCC1CCCN1.CNC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCC1CCCN1.NC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCCNCCc1ccc(Cl)cc1Cl.O=C(O)C(CCCCB(O)O)CCc1ccc(Cl)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C16H27BCl2N2O2.C14H20BClO4.C14H31BN2O2.C13H29BN2O2.C12H27BN2O2.C11H25BN2O2.C8H17BO4.5CO2/c18-14-7-6-13(16(19)12-14)8-11-21-10-3-5-15(20)4-1-2-9-17(22)23;16-13-8-5-11(6-9-13)4-7-12(14(17)18)3-1-2-10-15(19)20;1-16-14(8-3-4-10-15(18)19)9-7-13-17-11-5-2-6-12-17;15-13(7-2-3-9-14(17)18)8-6-12-16-10-4-1-5-11-16;1-14-11(5-2-3-9-13(16)17)7-8-12-6-4-10-15-12;13-10(4-1-2-8-12(15)16)6-7-11-5-3-9-14-11;1-2-7(8(10)11)5-3-4-6-9(12)13;5*2-1-3/h6-7,12,15,21-23H,1-5,8-11,20H2;5-6,8-9,12,19-20H,1-4,7,10H2,(H,17,18);14,16,18-19H,2-13H2,1H3;13,17-18H,1-12,15H2;11-12,14-17H,2-10H2,1H3;10-11,14-16H,1-9,13H2;7,12-13H,2-6H2,1H3,(H,10,11);;;;;
InChIKeyFUYRKQZPWJHVIH-UHFFFAOYSA-N
MW2064.52 g/mol
LogP7.26
Rot. Bonds64

About [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid

[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid (PubChem CID 158149804) has the molecular formula C93H176B7Cl3N10O28 and a molecular weight of 2064.52 g/mol. Its IUPAC name is [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid.

Molecular Properties

Compound Name[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid
PubChem CID158149804
Molecular FormulaC93H176B7Cl3N10O28
Molecular Weight2064.52 g/mol
Exact Mass2063.24
IUPAC Name[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid
SMILESCCC(CCCCB(O)O)C(=O)O.CNC(CCCCB(O)O)CCC1CCCN1.CNC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCC1CCCN1.NC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCCNCCc1ccc(Cl)cc1Cl.O=C(O)C(CCCCB(O)O)CCc1ccc(Cl)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C16H27BCl2N2O2.C14H20BClO4.C14H31BN2O2.C13H29BN2O2.C12H27BN2O2.C11H25BN2O2.C8H17BO4.5CO2/c18-14-7-6-13(16(19)12-14)8-11-21-10-3-5-15(20)4-1-2-9-17(22)23;16-13-8-5-11(6-9-13)4-7-12(14(17)18)3-1-2-10-15(19)20;1-16-14(8-3-4-10-15(18)19)9-7-13-17-11-5-2-6-12-17;15-13(7-2-3-9-14(17)18)8-6-12-16-10-4-1-5-11-16;1-14-11(5-2-3-9-13(16)17)7-8-12-6-4-10-15-12;13-10(4-1-2-8-12(15)16)6-7-11-5-3-9-14-11;1-2-7(8(10)11)5-3-4-6-9(12)13;5*2-1-3/h6-7,12,15,21-23H,1-5,8-11,20H2;5-6,8-9,12,19-20H,1-4,7,10H2,(H,17,18);14,16,18-19H,2-13H2,1H3;13,17-18H,1-12,15H2;11-12,14-17H,2-10H2,1H3;10-11,14-16H,1-9,13H2;7,12-13H,2-6H2,1H3,(H,10,11);;;;;
InChIKeyFUYRKQZPWJHVIH-UHFFFAOYSA-N
XLogP7.26
TPSA673.21 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds64
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002064.52
LogP ≤ 57.26
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid?
The IUPAC name of [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid (CID 158149804) is [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid.
What is the SMILES notation for [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid?
The canonical SMILES for [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid is CCC(CCCCB(O)O)C(=O)O.CNC(CCCCB(O)O)CCC1CCCN1.CNC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCC1CCCN1.NC(CCCCB(O)O)CCCN1CCCCC1.NC(CCCCB(O)O)CCCNCCc1ccc(Cl)cc1Cl.O=C(O)C(CCCCB(O)O)CCc1ccc(Cl)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid?
The InChIKey is FUYRKQZPWJHVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BCl2N2O2.C14H20BClO4.C14H31BN2O2.C13H29BN2O2.C12H27BN2O2.C11H25BN2O2.C8H17BO4.5CO2/c18-14-7-6-13(16(19)12-14)8-11-21-10-3-5-15(20)4-1-2-9-17(22)23;16-13-8-5-11(6-9-13)4-7-12(14(17)18)3-1-2-10-15(19)20;1-16-14(8-3-4-10-15(18)19)9-7-13-17-11-5-2-6-12-17;15-13(7-2-3-9-14(17)18)8-6-12-16-10-4-1-5-11-16;1-14-11(5-2-3-9-13(16)17)7-8-12-6-4-10-15-12;13-10(4-1-2-8-12(15)16)6-7-11-5-3-9-14-11;1-2-7(8(10)11)5-3-4-6-9(12)13;5*2-1-3/h6-7,12,15,21-23H,1-5,8-11,20H2;5-6,8-9,12,19-20H,1-4,7,10H2,(H,17,18);14,16,18-19H,2-13H2,1H3;13,17-18H,1-12,15H2;11-12,14-17H,2-10H2,1H3;10-11,14-16H,1-9,13H2;7,12-13H,2-6H2,1H3,(H,10,11);;;;;.
What are the key properties of [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid?
[5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid has a molecular weight of 2064.52 g/mol, XLogP of 7.26, 64 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-8-[2-(2,4-dichlorophenyl)ethylamino]octyl]boronic acid;(5-amino-8-piperidin-1-yloctyl)boronic acid;(5-amino-7-pyrrolidin-2-ylheptyl)boronic acid;6-borono-2-[2-(4-chlorophenyl)ethyl]hexanoic acid;6-borono-2-ethylhexanoic acid;pentakis(carbon dioxide);[5-(methylamino)-8-piperidin-1-yloctyl]boronic acid;[5-(methylamino)-7-pyrrolidin-2-ylheptyl]boronic acid is sourced from PubChem (CID 158149804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).