(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid

C18H19N5O2 — CID 70781373

IUPAC(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19N5O2/c1-22-9-13(7-15(22)18(24)25)23-11-21-16(12-5-3-2-4-6-12)17(23)14-8-19-10-20-14/h2-6,8,10-11,13,15H,7,9H2,1H3,(H,19,20)(H,24,25)/t13-,15-/m0/s1
InChIKeyHCGDZDKNZQIMON-ZFWWWQNUSA-N
MW337.38 g/mol
LogP2.27
Rot. Bonds4

About (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 70781373) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID70781373
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19N5O2/c1-22-9-13(7-15(22)18(24)25)23-11-21-16(12-5-3-2-4-6-12)17(23)14-8-19-10-20-14/h2-6,8,10-11,13,15H,7,9H2,1H3,(H,19,20)(H,24,25)/t13-,15-/m0/s1
InChIKeyHCGDZDKNZQIMON-ZFWWWQNUSA-N
XLogP2.27
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid (CID 70781373) is (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid is CN1C[C@@H](n2cnc(-c3ccccc3)c2-c2cnc[nH]2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HCGDZDKNZQIMON-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22-9-13(7-15(22)18(24)25)23-11-21-16(12-5-3-2-4-6-12)17(23)14-8-19-10-20-14/h2-6,8,10-11,13,15H,7,9H2,1H3,(H,19,20)(H,24,25)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[5-(1H-imidazol-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70781373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).