(2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid

C20H26N4O5 — CID 7097372

About (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 7097372) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 7097372
• Molecular Formula: C20H26N4O5
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.19
• IUPAC Name: (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C20H26N4O5/c1-3-12(2)17(18(26)23-10-6-9-15(23)19(27)28)22-20(29)24-11-16(25)21-13-7-4-5-8-14(13)24/h4-5,7-8,12,15,17H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t12-,15+,17-/m0/s1
• InChIKey: YPHAYFLTWWLPTN-MJEQTWJJSA-N
• XLogP: 1.64
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 7097372) is (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YPHAYFLTWWLPTN-MJEQTWJJSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-12(2)17(18(26)23-10-6-9-15(23)19(27)28)22-20(29)24-11-16(25)21-13-7-4-5-8-14(13)24/h4-5,7-8,12,15,17H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t12-,15+,17-/m0/s1.

What are the key properties of (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).