N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide

C23H28N4O3S — CID 51523464

About N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide

N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide (PubChem CID 51523464) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
• PubChem CID: 51523464
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
• SMILES: CSCC[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C23H28N4O3S/c1-15(2)16-8-10-17(11-9-16)24-22(29)19(12-13-31-3)26-23(30)27-14-21(28)25-18-6-4-5-7-20(18)27/h4-11,15,19H,12-14H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)/t19-/m1/s1
• InChIKey: DUVWAKHIWBFFTL-LJQANCHMSA-N
• XLogP: 4.04
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?

The IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide (CID 51523464) is N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide is CSCC[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?

The InChIKey is DUVWAKHIWBFFTL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15(2)16-8-10-17(11-9-16)24-22(29)19(12-13-31-3)26-23(30)27-14-21(28)25-18-6-4-5-7-20(18)27/h4-11,15,19H,12-14H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)/t19-/m1/s1.

What are the key properties of N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide?

N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 51523464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).