(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid

C15H24N4O3 — CID 5329291

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cnc[nH]1
InChIInChI=1S/C15H24N4O3/c1-8(2)4-11(18-9(3)20)14-10(13-6-16-7-17-13)5-12(19-14)15(21)22/h6-8,10-12,14,19H,4-5H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)/t10-,11-,12+,14+/m0/s1
InChIKeyQCTJQJCCKGQBRZ-CIQGVGRVSA-N
MW308.38 g/mol
LogP0.86
Rot. Bonds6

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 5329291) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID5329291
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cnc[nH]1
InChIInChI=1S/C15H24N4O3/c1-8(2)4-11(18-9(3)20)14-10(13-6-16-7-17-13)5-12(19-14)15(21)22/h6-8,10-12,14,19H,4-5H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)/t10-,11-,12+,14+/m0/s1
InChIKeyQCTJQJCCKGQBRZ-CIQGVGRVSA-N
XLogP0.86
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 11290895
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride
CID 11211209
(2S)-5-(1-acetamido-3-methylbutyl)-4-ethenylpyrrolidine-2-carboxylic acid
CID 70011890
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
CID 57133693
tert-butyl (5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
CID 70161381
(2R,4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-aminopyrrolidine-2-carboxylic acid
CID 23384607
(2R,4S,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propylpyrrolidine-2-carboxylic acid
CID 23384579
(2R)-N-[(1R)-1-cyclohexylethyl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
CID 22875229
5-(2-methylcyclopropyl)-1H-imidazole
CID 72588094
N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
CID 102399129
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(2R,4R,5R)-5-(acetamidomethyl)-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 23384468

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid (CID 5329291) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cnc[nH]1.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is QCTJQJCCKGQBRZ-CIQGVGRVSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-8(2)4-11(18-9(3)20)14-10(13-6-16-7-17-13)5-12(19-14)15(21)22/h6-8,10-12,14,19H,4-5H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)/t10-,11-,12+,14+/m0/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).