[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid

C31H28BBrFN5O5 — CID 139667025

IUPAC[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB(O)O)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C31H28BBrFN5O5/c1-44-28-11-6-21(14-23(28)33)31(41)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)30-38-26-9-4-19(12-27(26)39-30)13-29(40)36-17-32(42)43/h2-12,14-15,35,42-43H,13,16-17H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyRTFREEXJQWGFRE-UHFFFAOYSA-N
MW660.31 g/mol
LogP4.68
Rot. Bonds11

About [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid

[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid (PubChem CID 139667025) has the molecular formula C31H28BBrFN5O5 and a molecular weight of 660.31 g/mol. Its IUPAC name is [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid
PubChem CID139667025
Molecular FormulaC31H28BBrFN5O5
Molecular Weight660.31 g/mol
Exact Mass659.14
IUPAC Name[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB(O)O)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C31H28BBrFN5O5/c1-44-28-11-6-21(14-23(28)33)31(41)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)30-38-26-9-4-19(12-27(26)39-30)13-29(40)36-17-32(42)43/h2-12,14-15,35,42-43H,13,16-17H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyRTFREEXJQWGFRE-UHFFFAOYSA-N
XLogP4.68
TPSA148.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.31
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid with MolForge

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Related Compounds

3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide
CID 139667024
N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
CID 142438535
3-bromo-4-methoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17360789
2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid
CID 135341072
2-[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]acetic acid
CID 17341898
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
CID 143026956
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
3-bromo-N-(3-bromo-4-fluorophenyl)-4-methoxybenzamide
CID 115661540
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077

Frequently Asked Questions

What is the IUPAC name of [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid?
The IUPAC name of [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid (CID 139667025) is [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid.
What is the SMILES notation for [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid?
The canonical SMILES for [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB(O)O)cc5[nH]4)cc3F)cc2)cc1Br.
What is the InChIKey of [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid?
The InChIKey is RTFREEXJQWGFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BBrFN5O5/c1-44-28-11-6-21(14-23(28)33)31(41)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)30-38-26-9-4-19(12-27(26)39-30)13-29(40)36-17-32(42)43/h2-12,14-15,35,42-43H,13,16-17H2,1H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid?
[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid has a molecular weight of 660.31 g/mol, XLogP of 4.68, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid is sourced from PubChem (CID 139667025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).