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

C20H23Br2N5O2 — CID 69374525

IUPAC(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid
SMILESCN(C)CCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H23Br2N5O2/c1-26(2)7-8-27-16-6-4-3-5-15(16)25-18(27)20(24,19(28)29)11-12-9-13(21)17(23)14(22)10-12/h3-6,9-10H,7-8,11,23-24H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyFFOOBLYVGBNKLF-HXUWFJFHSA-N
MW525.25 g/mol
LogP3.19
Rot. Bonds7

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

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid (PubChem CID 69374525) has the molecular formula C20H23Br2N5O2 and a molecular weight of 525.25 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid
PubChem CID69374525
Molecular FormulaC20H23Br2N5O2
Molecular Weight525.25 g/mol
Exact Mass523.02
IUPAC Name(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid
SMILESCN(C)CCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H23Br2N5O2/c1-26(2)7-8-27-16-6-4-3-5-15(16)25-18(27)20(24,19(28)29)11-12-9-13(21)17(23)14(22)10-12/h3-6,9-10H,7-8,11,23-24H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyFFOOBLYVGBNKLF-HXUWFJFHSA-N
XLogP3.19
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.25
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid (CID 69374525) is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid is CN(C)CCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21.
What is the InChIKey of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is FFOOBLYVGBNKLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23Br2N5O2/c1-26(2)7-8-27-16-6-4-3-5-15(16)25-18(27)20(24,19(28)29)11-12-9-13(21)17(23)14(22)10-12/h3-6,9-10H,7-8,11,23-24H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid?
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 525.25 g/mol, XLogP of 3.19, 7 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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 69374525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).