3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid

C26H39N3O3 — CID 18666265

About 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid

3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid (PubChem CID 18666265) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid
• PubChem CID: 18666265
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid
• SMILES: CC(C)CN1CCc2ccc(N3C(=O)NCC3C3CCC(CCC(=O)O)CC3)cc2CC1
• InChI: InChI=1S/C26H39N3O3/c1-18(2)17-28-13-11-20-8-9-23(15-22(20)12-14-28)29-24(16-27-26(29)32)21-6-3-19(4-7-21)5-10-25(30)31/h8-9,15,18-19,21,24H,3-7,10-14,16-17H2,1-2H3,(H,27,32)(H,30,31)
• InChIKey: QGJHYALISGRTKY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The IUPAC name of 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid (CID 18666265) is 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid is CC(C)CN1CCc2ccc(N3C(=O)NCC3C3CCC(CCC(=O)O)CC3)cc2CC1.

What is the InChIKey of 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The InChIKey is QGJHYALISGRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-18(2)17-28-13-11-20-8-9-23(15-22(20)12-14-28)29-24(16-27-26(29)32)21-6-3-19(4-7-21)5-10-25(30)31/h8-9,15,18-19,21,24H,3-7,10-14,16-17H2,1-2H3,(H,27,32)(H,30,31).

What are the key properties of 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid has a molecular weight of 441.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 18666265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).