2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid

C24H22B2F2N2O8 — CID 163369806

IUPAC2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C24H22B2F2N2O8/c27-20-7-16(5-18(9-20)25(35)36)23(33)29-11-14-1-3-15(4-2-14)12-30(13-22(31)32)24(34)17-6-19(26(37)38)10-21(28)8-17/h1-10,35-38H,11-13H2,(H,29,33)(H,31,32)
InChIKeyCXRLPPPRSDPZFY-UHFFFAOYSA-N
MW526.07 g/mol
LogP-1.02
Rot. Bonds10

About 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid

2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid (PubChem CID 163369806) has the molecular formula C24H22B2F2N2O8 and a molecular weight of 526.07 g/mol. Its IUPAC name is 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
PubChem CID163369806
Molecular FormulaC24H22B2F2N2O8
Molecular Weight526.07 g/mol
Exact Mass526.15
IUPAC Name2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C24H22B2F2N2O8/c27-20-7-16(5-18(9-20)25(35)36)23(33)29-11-14-1-3-15(4-2-14)12-30(13-22(31)32)24(34)17-6-19(26(37)38)10-21(28)8-17/h1-10,35-38H,11-13H2,(H,29,33)(H,31,32)
InChIKeyCXRLPPPRSDPZFY-UHFFFAOYSA-N
XLogP-1.02
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
CID 134068208
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741408
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3,5-difluorobenzamide
CID 134039163
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
CID 44717543
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 134039269
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062

Frequently Asked Questions

What is the IUPAC name of 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid (CID 163369806) is 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(CNC(=O)c2cc(F)cc(B(O)O)c2)cc1)C(=O)c1cc(F)cc(B(O)O)c1.
What is the InChIKey of 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The InChIKey is CXRLPPPRSDPZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22B2F2N2O8/c27-20-7-16(5-18(9-20)25(35)36)23(33)29-11-14-1-3-15(4-2-14)12-30(13-22(31)32)24(34)17-6-19(26(37)38)10-21(28)8-17/h1-10,35-38H,11-13H2,(H,29,33)(H,31,32).
What are the key properties of 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid?
2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid has a molecular weight of 526.07 g/mol, XLogP of -1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 163369806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).