[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C18H19ClN4O5 — CID 8957902

About [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8957902) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 8957902
• Molecular Formula: C18H19ClN4O5
• Molecular Weight: 406.83 g/mol
• Exact Mass: 406.10
• IUPAC Name: [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: CC[C@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1=O
• InChI: InChI=1S/C18H19ClN4O5/c1-4-18(3)16(26)23(17(27)22-18)9-14(24)28-10(2)15(25)21-12-6-5-11(8-20)13(19)7-12/h5-7,10H,4,9H2,1-3H3,(H,21,25)(H,22,27)/t10-,18-/m0/s1
• InChIKey: MTXRGVJCCFUWGK-YPMLDQLKSA-N
• XLogP: 1.80
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.83
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8957902) is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1=O.

What is the InChIKey of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is MTXRGVJCCFUWGK-YPMLDQLKSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-4-18(3)16(26)23(17(27)22-18)9-14(24)28-10(2)15(25)21-12-6-5-11(8-20)13(19)7-12/h5-7,10H,4,9H2,1-3H3,(H,21,25)(H,22,27)/t10-,18-/m0/s1.

What are the key properties of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 406.83 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8957902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).