Question 1

What is the IUPAC name of magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride?

Accepted Answer

The IUPAC name of magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride (CID 167541093) is magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride.

Question 2

What is the SMILES notation for magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride?

Accepted Answer

The canonical SMILES for magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride is CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)NS(=O)C(C)(C)C.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1.CC(C)C(N)CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.C[CH-]C.NS(=O)(=O)c1cccc(F)n1.[Cl-].[Mg+2].

Question 3

What is the InChIKey of magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride?

Accepted Answer

The InChIKey is DMNBKFNCBAPTBY-PGINHJILSA-M. The full InChI is InChI=1S/C32H48ClN5O5S.2C27H39N5O3S.C22H38N4O4S.C21H42N2O3S.C18H34N2O3S.C17H34N2O2.C10H12ClNO2.C5H5FN2O2S.C3H7.ClH.Mg/c1-20(2)23(16-14-21-18-32(9,10)38(19-21)29(40)43-31(6,7)8)34-25-12-11-13-26(36-25)44(41,42)37-28(39)22-15-17-24(30(3,4)5)35-27(22)33;2*1-17(2)20-13-11-18-15-27(6,7)32(16-18)24-19(12-14-21(29-24)26(3,4)5)25(33)31-36(34,35)23-10-8-9-22(28-20)30-23;1-15(2)17(24-18-9-8-10-19(25-18)31(23,28)29)12-11-16-13-22(6,7)26(14-16)20(27)30-21(3,4)5;1-15(2)17(22-27(25)20(6,7)8)12-11-16-13-21(9,10)23(14-16)18(24)26-19(3,4)5;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;1-12(2)14(18)9-8-13-10-17(6,7)19(11-13)15(20)21-16(3,4)5;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;6-4-2-1-3-5(8-4)11(7,9)10;1-3-2;;/h11-13,15,17,20-21,23H,14,16,18-19H2,1-10H3,(H,34,36)(H,37,39);2*8-10,12,14,17-18,20H,11,13,15-16H2,1-7H3,(H,28,30)(H,31,33);8-10,15-17H,11-14H2,1-7H3,(H,24,25)(H2,23,28,29);15-17,22H,11-14H2,1-10H3;11,14H,9-10,12-13H2,1-8H3;12-14H,8-11,18H2,1-7H3;4-5H,1-3H3,(H,13,14);1-3H,(H2,7,9,10);3H,1-2H3;1H;/q;;;;;;;;;-1;;+2/p-1/t21-,23?;2*18-,20?;16-,17?;16-,17?,27?;14-,24?;13-,14?;;;;;/m0000000...../s1.

Question 4

What are the key properties of magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride?

Accepted Answer

magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride has a molecular weight of 3684.69 g/mol, XLogP of 33.69, 34 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride is sourced from PubChem (CID 167541093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride
PubChem CID	167541093
Molecular Formula	C182H298Cl3FMgN28O27S7
Molecular Weight	3684.69 g/mol
Exact Mass	3679.98
IUPAC Name	magnesium;tert-butyl (4S)-4-(3-amino-4-methylpentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide;propane;chloride
SMILES	CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)NS(=O)C(C)(C)C.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1.CC(C)C(N)CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC(C)C1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.C[CH-]C.NS(=O)(=O)c1cccc(F)n1.[Cl-].[Mg+2]
InChI	InChI=1S/C32H48ClN5O5S.2C27H39N5O3S.C22H38N4O4S.C21H42N2O3S.C18H34N2O3S.C17H34N2O2.C10H12ClNO2.C5H5FN2O2S.C3H7.ClH.Mg/c1-20(2)23(16-14-21-18-32(9,10)38(19-21)29(40)43-31(6,7)8)34-25-12-11-13-26(36-25)44(41,42)37-28(39)22-15-17-24(30(3,4)5)35-27(22)33;21-17(2)20-13-11-18-15-27(6,7)32(16-18)24-19(12-14-21(29-24)26(3,4)5)25(33)31-36(34,35)23-10-8-9-22(28-20)30-23;1-15(2)17(24-18-9-8-10-19(25-18)31(23,28)29)12-11-16-13-22(6,7)26(14-16)20(27)30-21(3,4)5;1-15(2)17(22-27(25)20(6,7)8)12-11-16-13-21(9,10)23(14-16)18(24)26-19(3,4)5;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;1-12(2)14(18)9-8-13-10-17(6,7)19(11-13)15(20)21-16(3,4)5;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;6-4-2-1-3-5(8-4)11(7,9)10;1-3-2;;/h11-13,15,17,20-21,23H,14,16,18-19H2,1-10H3,(H,34,36)(H,37,39);28-10,12,14,17-18,20H,11,13,15-16H2,1-7H3,(H,28,30)(H,31,33);8-10,15-17H,11-14H2,1-7H3,(H,24,25)(H2,23,28,29);15-17,22H,11-14H2,1-10H3;11,14H,9-10,12-13H2,1-8H3;12-14H,8-11,18H2,1-7H3;4-5H,1-3H3,(H,13,14);1-3H,(H2,7,9,10);3H,1-2H3;1H;/q;;;;;;;;;-1;;+2/p-1/t21-,23?;2*18-,20?;16-,17?;16-,17?,27?;14-,24?;13-,14?;;;;;/m0000000...../s1
InChIKey	DMNBKFNCBAPTBY-PGINHJILSA-M
XLogP	33.69
TPSA	750.20 Å²
H-Bond Donors	12
H-Bond Acceptors	42
Rotatable Bonds	34
Heavy Atoms	249
Complexity	—

Rule	Value
MW ≤ 500	3684.69
LogP ≤ 5	33.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions