(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide

C15H23N5O3 — CID 159191538

About (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 159191538) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 159191538
• Molecular Formula: C15H23N5O3
• Molecular Weight: 321.38 g/mol
• Exact Mass: 321.18
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C15H23N5O3/c1-9(10(2)21)19-14(22)13-4-3-5-20(13)15(23)12(16)6-11-7-17-8-18-11/h7-9,12-13H,3-6,16H2,1-2H3,(H,17,18)(H,19,22)/t9-,12+,13+/m1/s1
• InChIKey: KODNHTMVTUDRBR-ICCXJUOJSA-N
• XLogP: -0.64
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.38
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 159191538) is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KODNHTMVTUDRBR-ICCXJUOJSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-9(10(2)21)19-14(22)13-4-3-5-20(13)15(23)12(16)6-11-7-17-8-18-11/h7-9,12-13H,3-6,16H2,1-2H3,(H,17,18)(H,19,22)/t9-,12+,13+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 321.38 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159191538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).