magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate

C29H32MgN2O6 — CID 11237858

About magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate

magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate (PubChem CID 11237858) has the molecular formula C29H32MgN2O6 and a molecular weight of 528.89 g/mol. Its IUPAC name is magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate.

Molecular Properties

• Compound Name: magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate
• PubChem CID: 11237858
• Molecular Formula: C29H32MgN2O6
• Molecular Weight: 528.89 g/mol
• Exact Mass: 528.21
• IUPAC Name: magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate
• SMILES: O=C([O-])CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3ccccc3)C(=O)[O-])CCCC2)CCc2ccccc21.[Mg+2]
• InChI: InChI=1S/C29H34N2O6.Mg/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20;/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36);/q;+2/p-2/t22-,23+;/m1./s1
• InChIKey: OQFJCEOQZBVCLO-RFPXDPOKSA-L
• XLogP: 0.77
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.89
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate?

The IUPAC name of magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate (CID 11237858) is magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate.

What is the SMILES notation for magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate?

The canonical SMILES for magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate is O=C([O-])CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3ccccc3)C(=O)[O-])CCCC2)CCc2ccccc21.[Mg+2].

What is the InChIKey of magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate?

The InChIKey is OQFJCEOQZBVCLO-RFPXDPOKSA-L. The full InChI is InChI=1S/C29H34N2O6.Mg/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20;/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36);/q;+2/p-2/t22-,23+;/m1./s1.

What are the key properties of magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate?

magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate has a molecular weight of 528.89 g/mol, XLogP of 0.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate is sourced from PubChem (CID 11237858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).