lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide

C105H132Cl3LiN8O17Si2 — CID 160841958

About lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide

lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (PubChem CID 160841958) has the molecular formula C105H132Cl3LiN8O17Si2 and a molecular weight of 1947.72 g/mol. Its IUPAC name is lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
• PubChem CID: 160841958
• Molecular Formula: C105H132Cl3LiN8O17Si2
• Molecular Weight: 1947.72 g/mol
• Exact Mass: 1944.85
• IUPAC Name: lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
• SMILES: CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)cc3)C2)cc1.CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)cc4)N3C(=O)OC(C)(C)C)cc2)c1.[Li+].[OH-]
• InChI: InChI=1S/C39H52ClN3O6Si.C38H50ClN3O6Si.C28H29ClN2O4.Li.H2O/c1-38(2,3)48-37(46)43-32(19-20-33(43)34(28-15-17-31(40)18-16-28)49-50(9,10)39(4,5)6)22-26-11-13-29(14-12-26)35(44)42(7)25-27-21-30(24-41-23-27)36(45)47-8;1-37(2,3)47-36(46)42-31(18-19-32(42)33(27-14-16-30(39)17-15-27)48-49(8,9)38(4,5)6)21-25-10-12-28(13-11-25)34(43)41(7)24-26-20-29(35(44)45)23-40-22-26;1-31(17-20-14-24(28(34)35)16-30-15-20)27(33)22-5-2-18(3-6-22)12-19-4-7-23(13-19)26(32)21-8-10-25(29)11-9-21;;/h11-18,21,23-24,32-34H,19-20,22,25H2,1-10H3;10-17,20,22-23,31-33H,18-19,21,24H2,1-9H3,(H,44,45);2-3,5-6,8-11,14-16,19,23,26,32H,4,7,12-13,17H2,1H3,(H,34,35);;1H2/q;;;+1;/p-1/t32-,33+,34+;31-,32+,33+;19-,23-,26+;;/m000../s1
• InChIKey: SIDOCKINALBTGG-ZQWRPQKFSA-M
• XLogP: 19.87
• TPSA: 328.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.72
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?

The IUPAC name of lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (CID 160841958) is lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?

The canonical SMILES for lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)cc3)C2)cc1.CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)cc4)N3C(=O)OC(C)(C)C)cc2)c1.[Li+].[OH-].

What is the InChIKey of lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?

The InChIKey is SIDOCKINALBTGG-ZQWRPQKFSA-M. The full InChI is InChI=1S/C39H52ClN3O6Si.C38H50ClN3O6Si.C28H29ClN2O4.Li.H2O/c1-38(2,3)48-37(46)43-32(19-20-33(43)34(28-15-17-31(40)18-16-28)49-50(9,10)39(4,5)6)22-26-11-13-29(14-12-26)35(44)42(7)25-27-21-30(24-41-23-27)36(45)47-8;1-37(2,3)47-36(46)42-31(18-19-32(42)33(27-14-16-30(39)17-15-27)48-49(8,9)38(4,5)6)21-25-10-12-28(13-11-25)34(43)41(7)24-26-20-29(35(44)45)23-40-22-26;1-31(17-20-14-24(28(34)35)16-30-15-20)27(33)22-5-2-18(3-6-22)12-19-4-7-23(13-19)26(32)21-8-10-25(29)11-9-21;;/h11-18,21,23-24,32-34H,19-20,22,25H2,1-10H3;10-17,20,22-23,31-33H,18-19,21,24H2,1-9H3,(H,44,45);2-3,5-6,8-11,14-16,19,23,26,32H,4,7,12-13,17H2,1H3,(H,34,35);;1H2/q;;;+1;/p-1/t32-,33+,34+;31-,32+,33+;19-,23-,26+;;/m000../s1.

What are the key properties of lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?

lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide has a molecular weight of 1947.72 g/mol, XLogP of 19.87, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;5-[[[4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 160841958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).