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

C17H28N4O3 — CID 23384450

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H28N4O3/c1-4-11(5-2)8-13(20-10(3)22)15-12(16-18-6-7-19-16)9-14(21-15)17(23)24/h6-7,11-15,21H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,22)(H,23,24)/t12-,13+,14-,15-/m1/s1
InChIKeyAWTBTJFJDOTFRN-LXTVHRRPSA-N
MW336.44 g/mol
LogP1.64
Rot. Bonds8

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

(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23384450) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23384450
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H28N4O3/c1-4-11(5-2)8-13(20-10(3)22)15-12(16-18-6-7-19-16)9-14(21-15)17(23)24/h6-7,11-15,21H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,22)(H,23,24)/t12-,13+,14-,15-/m1/s1
InChIKeyAWTBTJFJDOTFRN-LXTVHRRPSA-N
XLogP1.64
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid (CID 23384450) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid is CCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is AWTBTJFJDOTFRN-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-4-11(5-2)8-13(20-10(3)22)15-12(16-18-6-7-19-16)9-14(21-15)17(23)24/h6-7,11-15,21H,4-5,8-9H2,1-3H3,(H,18,19)(H,20,22)(H,23,24)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 1.64, 8 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-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23384450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).