(2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

C24H30N6O4 — CID 164883724

About (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 164883724) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• PubChem CID: 164883724
• Molecular Formula: C24H30N6O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.23
• IUPAC Name: (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• SMILES: CCN1C(=O)C(C(C)C)N(c2cn3c(n2)-c2ccc(N4CCC[C@H]4C(N)=O)cc2OCC3)C1=O
• InChI: InChI=1S/C24H30N6O4/c1-4-28-23(32)20(14(2)3)30(24(28)33)19-13-27-10-11-34-18-12-15(7-8-16(18)22(27)26-19)29-9-5-6-17(29)21(25)31/h7-8,12-14,17,20H,4-6,9-11H2,1-3H3,(H2,25,31)/t17-,20?/m0/s1
• InChIKey: MLAMZGBLZMUQDX-DIMJTDRSSA-N
• XLogP: 2.21
• TPSA: 114.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (CID 164883724) is (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is CCN1C(=O)C(C(C)C)N(c2cn3c(n2)-c2ccc(N4CCC[C@H]4C(N)=O)cc2OCC3)C1=O.

What is the InChIKey of (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The InChIKey is MLAMZGBLZMUQDX-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-4-28-23(32)20(14(2)3)30(24(28)33)19-13-27-10-11-34-18-12-15(7-8-16(18)22(27)26-19)29-9-5-6-17(29)21(25)31/h7-8,12-14,17,20H,4-6,9-11H2,1-3H3,(H2,25,31)/t17-,20?/m0/s1.

What are the key properties of (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(3-ethyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164883724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).