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

C23H34N4O5S — CID 70101462

IUPAC2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
SMILESCN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(C)(=O)=O)CC4)C3=O)cc2CC1
InChIInChI=1S/C23H34N4O5S/c1-24-11-9-17-3-4-21(15-18(17)10-12-24)26-14-13-25(23(26)30)19-5-7-20(8-6-19)27(16-22(28)29)33(2,31)32/h3-4,15,19-20H,5-14,16H2,1-2H3,(H,28,29)
InChIKeyHBGKYXYODXGZRP-UHFFFAOYSA-N
MW478.62 g/mol
LogP1.62
Rot. Bonds6

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

2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (PubChem CID 70101462) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
PubChem CID70101462
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
SMILESCN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(C)(=O)=O)CC4)C3=O)cc2CC1
InChIInChI=1S/C23H34N4O5S/c1-24-11-9-17-3-4-21(15-18(17)10-12-24)26-14-13-25(23(26)30)19-5-7-20(8-6-19)27(16-22(28)29)33(2,31)32/h3-4,15,19-20H,5-14,16H2,1-2H3,(H,28,29)
InChIKeyHBGKYXYODXGZRP-UHFFFAOYSA-N
XLogP1.62
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl-[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-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (CID 70101462) is 2-[methylsulfonyl-[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-[methylsulfonyl-[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-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid is CN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(C)(=O)=O)CC4)C3=O)cc2CC1.
What is the InChIKey of 2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
The InChIKey is HBGKYXYODXGZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-24-11-9-17-3-4-21(15-18(17)10-12-24)26-14-13-25(23(26)30)19-5-7-20(8-6-19)27(16-22(28)29)33(2,31)32/h3-4,15,19-20H,5-14,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
2-[methylsulfonyl-[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 478.62 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl-[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 70101462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).