[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium

C24H31N4O3+ — CID 8992473

About [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium (PubChem CID 8992473) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium
• PubChem CID: 8992473
• Molecular Formula: C24H31N4O3+
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.24
• IUPAC Name: [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium
• SMILES: CCc1ccc([C@@H]([NH2+]CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)C(C)C)cc1
• InChI: InChI=1S/C24H30N4O3/c1-5-17-11-13-18(14-12-17)21(16(2)3)25-15-20(29)27-28-22(30)24(4,26-23(28)31)19-9-7-6-8-10-19/h6-14,16,21,25H,5,15H2,1-4H3,(H,26,31)(H,27,29)/p+1/t21-,24-/m0/s1
• InChIKey: NFUIHJNEZGPYBJ-URXFXBBRSA-O
• XLogP: 2.01
• TPSA: 95.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium?

The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium (CID 8992473) is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium.

What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium?

The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)C(C)C)cc1.

What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium?

The InChIKey is NFUIHJNEZGPYBJ-URXFXBBRSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-5-17-11-13-18(14-12-17)21(16(2)3)25-15-20(29)27-28-22(30)24(4,26-23(28)31)19-9-7-6-8-10-19/h6-14,16,21,25H,5,15H2,1-4H3,(H,26,31)(H,27,29)/p+1/t21-,24-/m0/s1.

What are the key properties of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium?

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium has a molecular weight of 423.54 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8992473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).