magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride

C51H64MgN4O13 — CID 173133305

About magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride

magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride (PubChem CID 173133305) has the molecular formula C51H64MgN4O13 and a molecular weight of 965.39 g/mol. Its IUPAC name is magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride.

Molecular Properties

• Compound Name: magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride
• PubChem CID: 173133305
• Molecular Formula: C51H64MgN4O13
• Molecular Weight: 965.39 g/mol
• Exact Mass: 964.43
• IUPAC Name: magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.O=C(O)O.[H-].[H-].[Mg+2]
• InChI: InChI=1S/2C25H30N2O5.CH2O3.Mg.2H/c2*1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;2-1(3)4;;;/h2*4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);(H2,2,3,4);;;/q;;;+2;2*-1/t2*17-,21-,22-;;;;/m00..../s1
• InChIKey: GUOXVCNISWNBCQ-OYPBWBFKSA-N
• XLogP: 5.20
• TPSA: 249.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.39
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride?

The IUPAC name of magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride (CID 173133305) is magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride.

What is the SMILES notation for magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride?

The canonical SMILES for magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.O=C(O)O.[H-].[H-].[Mg+2].

What is the InChIKey of magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride?

The InChIKey is GUOXVCNISWNBCQ-OYPBWBFKSA-N. The full InChI is InChI=1S/2C25H30N2O5.CH2O3.Mg.2H/c2*1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;2-1(3)4;;;/h2*4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);(H2,2,3,4);;;/q;;;+2;2*-1/t2*17-,21-,22-;;;;/m00..../s1.

What are the key properties of magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride?

magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride has a molecular weight of 965.39 g/mol, XLogP of 5.20, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride is sourced from PubChem (CID 173133305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).