1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

C151H162F9N29O32 — CID 158704890

About 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (PubChem CID 158704890) has the molecular formula C151H162F9N29O32 and a molecular weight of 3066.11 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
• PubChem CID: 158704890
• Molecular Formula: C151H162F9N29O32
• Molecular Weight: 3066.11 g/mol
• Exact Mass: 3064.18
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(N)=NO)C1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)O)c2c1.COc1nc2ccccc2cc1-c1nc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)no1.COc1nc2ccccc2cc1C(=O)O.[C-]#[N+][C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H32F3N7O6.C32H32F3N7O5.C29H31N5O6.C18H26N4O5.C18H23N3O4.C11H9F3N2O3.C11H9NO3/c1-31(2,3)47-30(44)40-12-13-41(25(43)17-42-23-15-19(45-4)10-11-22(23)37-29(42)32(33,34)35)24(16-40)26-38-28(48-39-26)20-14-18-8-6-7-9-21(18)36-27(20)46-5;1-44-21-7-8-24-25(14-21)42(31(37-24)32(33,34)35)17-27(43)41-11-10-40(15-19-9-12-46-18-19)16-26(41)28-38-30(47-39-28)22-13-20-5-3-4-6-23(20)36-29(22)45-2;1-29(2,3)39-27(35)33-14-15-34(28(36)38-18-19-10-6-5-7-11-19)23(17-33)24-31-26(40-32-24)21-16-20-12-8-9-13-22(20)30-25(21)37-4;1-18(2,3)27-16(23)21-9-10-22(14(11-21)15(19)20-25)17(24)26-12-13-7-5-4-6-8-13;1-18(2,3)25-16(22)20-10-11-21(15(12-20)19-4)17(23)24-13-14-8-6-5-7-9-14;1-19-6-2-3-7-8(4-6)16(5-9(17)18)10(15-7)11(12,13)14;1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h6-11,14-15,24H,12-13,16-17H2,1-5H3;3-8,13-14,19,26H,9-12,15-18H2,1-2H3;5-13,16,23H,14-15,17-18H2,1-4H3;4-8,14,25H,9-12H2,1-3H3,(H2,19,20);5-9,15H,10-13H2,1-3H3;2-4H,5H2,1H3,(H,17,18);2-6H,1H3,(H,13,14)/t24-;19?,26-;23-;14-;15-;;/m00000../s1
• InChIKey: IHZKJBLWZLWJAU-AITOUGCOSA-N
• XLogP: 24.51
• TPSA: 683.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 29
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3066.11
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?

The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (CID 158704890) is 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.

What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?

The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(N)=NO)C1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)O)c2c1.COc1nc2ccccc2cc1-c1nc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)no1.COc1nc2ccccc2cc1C(=O)O.[C-]#[N+][C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?

The InChIKey is IHZKJBLWZLWJAU-AITOUGCOSA-N. The full InChI is InChI=1S/C32H32F3N7O6.C32H32F3N7O5.C29H31N5O6.C18H26N4O5.C18H23N3O4.C11H9F3N2O3.C11H9NO3/c1-31(2,3)47-30(44)40-12-13-41(25(43)17-42-23-15-19(45-4)10-11-22(23)37-29(42)32(33,34)35)24(16-40)26-38-28(48-39-26)20-14-18-8-6-7-9-21(18)36-27(20)46-5;1-44-21-7-8-24-25(14-21)42(31(37-24)32(33,34)35)17-27(43)41-11-10-40(15-19-9-12-46-18-19)16-26(41)28-38-30(47-39-28)22-13-20-5-3-4-6-23(20)36-29(22)45-2;1-29(2,3)39-27(35)33-14-15-34(28(36)38-18-19-10-6-5-7-11-19)23(17-33)24-31-26(40-32-24)21-16-20-12-8-9-13-22(20)30-25(21)37-4;1-18(2,3)27-16(23)21-9-10-22(14(11-21)15(19)20-25)17(24)26-12-13-7-5-4-6-8-13;1-18(2,3)25-16(22)20-10-11-21(15(12-20)19-4)17(23)24-13-14-8-6-5-7-9-14;1-19-6-2-3-7-8(4-6)16(5-9(17)18)10(15-7)11(12,13)14;1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h6-11,14-15,24H,12-13,16-17H2,1-5H3;3-8,13-14,19,26H,9-12,15-18H2,1-2H3;5-13,16,23H,14-15,17-18H2,1-4H3;4-8,14,25H,9-12H2,1-3H3,(H2,19,20);5-9,15H,10-13H2,1-3H3;2-4H,5H2,1H3,(H,17,18);2-6H,1H3,(H,13,14)/t24-;19?,26-;23-;14-;15-;;/m00000../s1.

What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?

1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 3066.11 g/mol, XLogP of 24.51, 29 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 158704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).