(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

C26H26BrN5O2 — CID 66847905

IUPAC(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3ccc(-c4cnc5cc(Br)ccc5n4)cc3)[nH]2)CCCN1C(=O)O
InChIInChI=1S/C26H26BrN5O2/c1-25(2,3)26(11-4-12-32(26)24(33)34)23-29-15-22(31-23)17-7-5-16(6-8-17)21-14-28-20-13-18(27)9-10-19(20)30-21/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,31)(H,33,34)/t26-/m1/s1
InChIKeyGUOHISBQZVWXPH-AREMUKBSSA-N
MW520.43 g/mol
LogP6.46
Rot. Bonds3

About (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 66847905) has the molecular formula C26H26BrN5O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID66847905
Molecular FormulaC26H26BrN5O2
Molecular Weight520.43 g/mol
Exact Mass519.13
IUPAC Name(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3ccc(-c4cnc5cc(Br)ccc5n4)cc3)[nH]2)CCCN1C(=O)O
InChIInChI=1S/C26H26BrN5O2/c1-25(2,3)26(11-4-12-32(26)24(33)34)23-29-15-22(31-23)17-7-5-16(6-8-17)21-14-28-20-13-18(27)9-10-19(20)30-21/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,31)(H,33,34)/t26-/m1/s1
InChIKeyGUOHISBQZVWXPH-AREMUKBSSA-N
XLogP6.46
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 66847905) is (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(c2ncc(-c3ccc(-c4cnc5cc(Br)ccc5n4)cc3)[nH]2)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is GUOHISBQZVWXPH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26BrN5O2/c1-25(2,3)26(11-4-12-32(26)24(33)34)23-29-15-22(31-23)17-7-5-16(6-8-17)21-14-28-20-13-18(27)9-10-19(20)30-21/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,31)(H,33,34)/t26-/m1/s1.
What are the key properties of (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 520.43 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).