[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid

C26H35BN2O5 — CID 145046550

IUPAC[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
SMILESCC/C(C)=C/c1cc(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)ccc1B(O)OC
InChIInChI=1S/C26H35BN2O5/c1-9-17(2)15-20-16-19(13-14-22(20)27(32)34-8)25(31)29(26(4,5)6)28-24(30)21-11-10-12-23(33-7)18(21)3/h10-16,32H,9H2,1-8H3,(H,28,30)/b17-15+
InChIKeyAXDJKGSVSMCBFY-BMRADRMJSA-N
MW466.39 g/mol
LogP3.74
Rot. Bonds7

About [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid

[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid (PubChem CID 145046550) has the molecular formula C26H35BN2O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid.

Molecular Properties

Compound Name[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
PubChem CID145046550
Molecular FormulaC26H35BN2O5
Molecular Weight466.39 g/mol
Exact Mass466.26
IUPAC Name[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
SMILESCC/C(C)=C/c1cc(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)ccc1B(O)OC
InChIInChI=1S/C26H35BN2O5/c1-9-17(2)15-20-16-19(13-14-22(20)27(32)34-8)25(31)29(26(4,5)6)28-24(30)21-11-10-12-23(33-7)18(21)3/h10-16,32H,9H2,1-8H3,(H,28,30)/b17-15+
InChIKeyAXDJKGSVSMCBFY-BMRADRMJSA-N
XLogP3.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 131746789
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 145046567
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
CID 131709106
N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
CID 140887110
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
CID 158164217
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid?
The IUPAC name of [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid (CID 145046550) is [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid.
What is the SMILES notation for [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid?
The canonical SMILES for [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid is CC/C(C)=C/c1cc(C(=O)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C)ccc1B(O)OC.
What is the InChIKey of [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid?
The InChIKey is AXDJKGSVSMCBFY-BMRADRMJSA-N. The full InChI is InChI=1S/C26H35BN2O5/c1-9-17(2)15-20-16-19(13-14-22(20)27(32)34-8)25(31)29(26(4,5)6)28-24(30)21-11-10-12-23(33-7)18(21)3/h10-16,32H,9H2,1-8H3,(H,28,30)/b17-15+.
What are the key properties of [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid?
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid has a molecular weight of 466.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid is sourced from PubChem (CID 145046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).