magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride

C85H110BrCl4FMgN10O23S — CID 159144219

About magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride

magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride (PubChem CID 159144219) has the molecular formula C85H110BrCl4FMgN10O23S and a molecular weight of 1936.95 g/mol. Its IUPAC name is magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride
• PubChem CID: 159144219
• Molecular Formula: C85H110BrCl4FMgN10O23S
• Molecular Weight: 1936.95 g/mol
• Exact Mass: 1932.52
• IUPAC Name: magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CC(=O)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@@](O)(c2ccccc2)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2cccc(C#N)c2)ccc1F.CC(C)(C)OC(=O)N1C[C@@](O)(c2ccccc2)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.Cl.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.[Br-].[Mg+2].[c-]1ccccc1
• InChI: InChI=1S/C39H47FN4O5S.C16H21NO5.C10H17NO5.C10H15NO5.C6H5.C3Cl3N3O3.CH4.BrH.ClH.Mg/c1-36(2,3)49-35(46)44-25-38(47,28-12-8-7-9-13-28)23-33(44)34(45)42-32-22-30(17-18-31(32)40)39(20-19-26-15-16-26,43-50(48)37(4,5)6)29-14-10-11-27(21-29)24-41;1-15(2,3)22-14(20)17-10-16(21,9-12(17)13(18)19)11-7-5-4-6-8-11;2*1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-2-4-6-5-3-1;4-7-1(10)8(5)3(12)9(6)2(7)11;;;;/h7-14,17-18,21-22,26,33,43,47H,15-16,19-20,23,25H2,1-6H3,(H,42,45);4-8,12,21H,9-10H2,1-3H3,(H,18,19);6-7,12H,4-5H2,1-3H3,(H,13,14);7H,4-5H2,1-3H3,(H,13,14);1-5H;;1H4;2*1H;/q;;;;-1;;;;;+2/p-1/t33-,38-,39?,50-;12-,16-;6-,7-;7-;;;;;;/m1111....../s1
• InChIKey: VIIGWFUGGAZXJO-UAPWXQRKSA-M
• XLogP: 8.42
• TPSA: 455.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.95
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride?

The IUPAC name of magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride (CID 159144219) is magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride.

What is the SMILES notation for magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride?

The canonical SMILES for magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride is C.CC(C)(C)OC(=O)N1CC(=O)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@@](O)(c2ccccc2)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2cccc(C#N)c2)ccc1F.CC(C)(C)OC(=O)N1C[C@@](O)(c2ccccc2)C[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.Cl.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.[Br-].[Mg+2].[c-]1ccccc1.

What is the InChIKey of magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride?

The InChIKey is VIIGWFUGGAZXJO-UAPWXQRKSA-M. The full InChI is InChI=1S/C39H47FN4O5S.C16H21NO5.C10H17NO5.C10H15NO5.C6H5.C3Cl3N3O3.CH4.BrH.ClH.Mg/c1-36(2,3)49-35(46)44-25-38(47,28-12-8-7-9-13-28)23-33(44)34(45)42-32-22-30(17-18-31(32)40)39(20-19-26-15-16-26,43-50(48)37(4,5)6)29-14-10-11-27(21-29)24-41;1-15(2,3)22-14(20)17-10-16(21,9-12(17)13(18)19)11-7-5-4-6-8-11;2*1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-2-4-6-5-3-1;4-7-1(10)8(5)3(12)9(6)2(7)11;;;;/h7-14,17-18,21-22,26,33,43,47H,15-16,19-20,23,25H2,1-6H3,(H,42,45);4-8,12,21H,9-10H2,1-3H3,(H,18,19);6-7,12H,4-5H2,1-3H3,(H,13,14);7H,4-5H2,1-3H3,(H,13,14);1-5H;;1H4;2*1H;/q;;;;-1;;;;;+2/p-1/t33-,38-,39?,50-;12-,16-;6-,7-;7-;;;;;;/m1111....../s1.

What are the key properties of magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride?

magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride has a molecular weight of 1936.95 g/mol, XLogP of 8.42, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride is sourced from PubChem (CID 159144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).