(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide

C17H24N6O5 — CID 88597276

IUPAC(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCN1C(O)C(=O)[C@H]1C(=O)N1CCC[C@]1(C(N)=O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C17H24N6O5/c1-2-22-11(12(24)15(22)27)14(26)23-5-3-4-17(23,16(19)28)13(25)10(18)6-9-7-20-8-21-9/h7-8,10-11,15,27H,2-6,18H2,1H3,(H2,19,28)(H,20,21)/t10-,11-,15?,17+/m0/s1
InChIKeyHNKVRKUJSMJNGR-WAJZPGEFSA-N
MW392.42 g/mol
LogP-2.71
Rot. Bonds7

About (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 88597276) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID88597276
Molecular FormulaC17H24N6O5
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Name(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCN1C(O)C(=O)[C@H]1C(=O)N1CCC[C@]1(C(N)=O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C17H24N6O5/c1-2-22-11(12(24)15(22)27)14(26)23-5-3-4-17(23,16(19)28)13(25)10(18)6-9-7-20-8-21-9/h7-8,10-11,15,27H,2-6,18H2,1H3,(H2,19,28)(H,20,21)/t10-,11-,15?,17+/m0/s1
InChIKeyHNKVRKUJSMJNGR-WAJZPGEFSA-N
XLogP-2.71
TPSA175.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid
CID 141069157
1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 174801849
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone
CID 175600781
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-[2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidine-1-carboxylic acid
CID 22341678
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 88597276) is (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide is CCN1C(O)C(=O)[C@H]1C(=O)N1CCC[C@]1(C(N)=O)C(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is HNKVRKUJSMJNGR-WAJZPGEFSA-N. The full InChI is InChI=1S/C17H24N6O5/c1-2-22-11(12(24)15(22)27)14(26)23-5-3-4-17(23,16(19)28)13(25)10(18)6-9-7-20-8-21-9/h7-8,10-11,15,27H,2-6,18H2,1H3,(H2,19,28)(H,20,21)/t10-,11-,15?,17+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of -2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-[(2S)-1-ethyl-4-hydroxy-3-oxoazetidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88597276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).