(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid

C22H19Br2N5O2 — CID 69374265

IUPAC(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid
SMILESNc1c(Br)cc(C[C@](N)(C(=O)O)c2nc3ccccc3n2Cc2cccnc2)cc1Br
InChIInChI=1S/C22H19Br2N5O2/c23-15-8-14(9-16(24)19(15)25)10-22(26,21(30)31)20-28-17-5-1-2-6-18(17)29(20)12-13-4-3-7-27-11-13/h1-9,11H,10,12,25-26H2,(H,30,31)/t22-/m1/s1
InChIKeyKPIGEWNCLZFONM-JOCHJYFZSA-N
MW545.24 g/mol
LogP4.07
Rot. Bonds6

About (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid (PubChem CID 69374265) has the molecular formula C22H19Br2N5O2 and a molecular weight of 545.24 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid
PubChem CID69374265
Molecular FormulaC22H19Br2N5O2
Molecular Weight545.24 g/mol
Exact Mass542.99
IUPAC Name(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid
SMILESNc1c(Br)cc(C[C@](N)(C(=O)O)c2nc3ccccc3n2Cc2cccnc2)cc1Br
InChIInChI=1S/C22H19Br2N5O2/c23-15-8-14(9-16(24)19(15)25)10-22(26,21(30)31)20-28-17-5-1-2-6-18(17)29(20)12-13-4-3-7-27-11-13/h1-9,11H,10,12,25-26H2,(H,30,31)/t22-/m1/s1
InChIKeyKPIGEWNCLZFONM-JOCHJYFZSA-N
XLogP4.07
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.24
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid
CID 69374525
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 69375044
6-bromo-1-(pyridin-3-ylmethyl)benzimidazol-2-amine
CID 65347065
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
2-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
CID 150776765
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
CID 17000378
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
1-hydroxy-1-[[1-(pyridin-3-ylmethyl)indol-2-yl]methyl]urea
CID 21260607
3-ethyl-4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]-1,2,5-thiadiazole
CID 164861541
(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 69375465
3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide
CID 82032157

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid (CID 69374265) is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid is Nc1c(Br)cc(C[C@](N)(C(=O)O)c2nc3ccccc3n2Cc2cccnc2)cc1Br.
What is the InChIKey of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is KPIGEWNCLZFONM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19Br2N5O2/c23-15-8-14(9-16(24)19(15)25)10-22(26,21(30)31)20-28-17-5-1-2-6-18(17)29(20)12-13-4-3-7-27-11-13/h1-9,11H,10,12,25-26H2,(H,30,31)/t22-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid?
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 545.24 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 69374265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).