[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid

C40H59B3N6O8 — CID 174040512

IUPAC[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid
SMILESCc1cc(B2OC(C)(C)C(C)(CCN(C)CCc3ccc(B(O)O)cn3)O2)cnc1COCCC1(C)OB(c2ccc(CCN3CCNC(=O)C3)nc2)OC1(C)C
InChIInChI=1S/C40H59B3N6O8/c1-29-23-32(43-55-37(2,3)39(6,56-43)15-20-48(8)18-13-33-11-9-30(24-45-33)41(51)52)26-47-35(29)28-53-22-16-40(7)38(4,5)54-42(57-40)31-10-12-34(46-25-31)14-19-49-21-17-44-36(50)27-49/h9-12,23-26,51-52H,13-22,27-28H2,1-8H3,(H,44,50)
InChIKeyMWIPNXKKIUINLQ-UHFFFAOYSA-N
MW784.38 g/mol
LogP0.56
Rot. Bonds17

About [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid

[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid (PubChem CID 174040512) has the molecular formula C40H59B3N6O8 and a molecular weight of 784.38 g/mol. Its IUPAC name is [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid
PubChem CID174040512
Molecular FormulaC40H59B3N6O8
Molecular Weight784.38 g/mol
Exact Mass784.47
IUPAC Name[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid
SMILESCc1cc(B2OC(C)(C)C(C)(CCN(C)CCc3ccc(B(O)O)cn3)O2)cnc1COCCC1(C)OB(c2ccc(CCN3CCNC(=O)C3)nc2)OC1(C)C
InChIInChI=1S/C40H59B3N6O8/c1-29-23-32(43-55-37(2,3)39(6,56-43)15-20-48(8)18-13-33-11-9-30(24-45-33)41(51)52)26-47-35(29)28-53-22-16-40(7)38(4,5)54-42(57-40)31-10-12-34(46-25-31)14-19-49-21-17-44-36(50)27-49/h9-12,23-26,51-52H,13-22,27-28H2,1-8H3,(H,44,50)
InChIKeyMWIPNXKKIUINLQ-UHFFFAOYSA-N
XLogP0.56
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid with MolForge

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Related Compounds

[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
CID 161222298
4-[(5-tert-butyl-2-pyridinyl)methyl]piperazin-2-one
CID 118632989
1-[2-(5-methyl-2-pyridinyl)ethyl]piperazine
CID 20791668
CID 158715115
CID 158715115
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
CID 140726665
1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 141489392
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 91605429
4-[(5-hydrazinylpyrazin-2-yl)methyl]piperazin-2-one
CID 103060800
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
CID 171791427

Frequently Asked Questions

What is the IUPAC name of [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid (CID 174040512) is [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid is Cc1cc(B2OC(C)(C)C(C)(CCN(C)CCc3ccc(B(O)O)cn3)O2)cnc1COCCC1(C)OB(c2ccc(CCN3CCNC(=O)C3)nc2)OC1(C)C.
What is the InChIKey of [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is MWIPNXKKIUINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59B3N6O8/c1-29-23-32(43-55-37(2,3)39(6,56-43)15-20-48(8)18-13-33-11-9-30(24-45-33)41(51)52)26-47-35(29)28-53-22-16-40(7)38(4,5)54-42(57-40)31-10-12-34(46-25-31)14-19-49-21-17-44-36(50)27-49/h9-12,23-26,51-52H,13-22,27-28H2,1-8H3,(H,44,50).
What are the key properties of [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid?
[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 784.38 g/mol, XLogP of 0.56, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 174040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).