2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid

C26H40N4O5S — CID 70103849

About 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid

2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (PubChem CID 70103849) has the molecular formula C26H40N4O5S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
• PubChem CID: 70103849
• Molecular Formula: C26H40N4O5S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
• SMILES: CCCCS(=O)(=O)N(CC(=O)O)C1CCC(N2CCN(c3ccc4c(c3)CCN(C)CC4)C2=O)CC1
• InChI: InChI=1S/C26H40N4O5S/c1-3-4-17-36(34,35)30(19-25(31)32)23-9-7-22(8-10-23)28-15-16-29(26(28)33)24-6-5-20-11-13-27(2)14-12-21(20)18-24/h5-6,18,22-23H,3-4,7-17,19H2,1-2H3,(H,31,32)
• InChIKey: IGEMXHPEVQBHCV-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (CID 70103849) is 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid.

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

The canonical SMILES for 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid is CCCCS(=O)(=O)N(CC(=O)O)C1CCC(N2CCN(c3ccc4c(c3)CCN(C)CC4)C2=O)CC1.

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

The InChIKey is IGEMXHPEVQBHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5S/c1-3-4-17-36(34,35)30(19-25(31)32)23-9-7-22(8-10-23)28-15-16-29(26(28)33)24-6-5-20-11-13-27(2)14-12-21(20)18-24/h5-6,18,22-23H,3-4,7-17,19H2,1-2H3,(H,31,32).

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

2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid has a molecular weight of 520.70 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 70103849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).