lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide

C107H146Cl3LiN10O17Si2 — CID 158989720

About lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (PubChem CID 158989720) has the molecular formula C107H146Cl3LiN10O17Si2 and a molecular weight of 2013.87 g/mol. Its IUPAC name is lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
• PubChem CID: 158989720
• Molecular Formula: C107H146Cl3LiN10O17Si2
• Molecular Weight: 2013.87 g/mol
• Exact Mass: 2010.96
• IUPAC Name: lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
• SMILES: C.C.C.C.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)nc3)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)nc4)N3C(=O)OC(C)(C)C)cc2)c1.[Li+].[OH-]
• InChI: InChI=1S/C38H51ClN4O6Si.C37H49ClN4O6Si.C28H29ClN2O4.4CH4.Li.H2O/c1-37(2,3)48-36(46)43-30(16-17-31(43)33(28-15-18-32(39)41-23-28)49-50(9,10)38(4,5)6)20-25-11-13-27(14-12-25)34(44)42(7)24-26-19-29(22-40-21-26)35(45)47-8;1-36(2,3)47-35(46)42-29(15-16-30(42)32(27-14-17-31(38)40-22-27)48-49(8,9)37(4,5)6)19-24-10-12-26(13-11-24)33(43)41(7)23-25-18-28(34(44)45)21-39-20-25;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;;;;;;/h11-15,18-19,21-23,30-31,33H,16-17,20,24H2,1-10H3;10-14,17-18,20-22,29-30,32H,15-16,19,23H2,1-9H3,(H,44,45);2-3,5-6,8-11,14-16,19,23,26,32H,4,7,12-13,17H2,1H3,(H,34,35);4*1H4;;1H2/q;;;;;;;+1;/p-1/t30-,31+,33+;29-,30+,32+;19-,23-,26+;;;;;;/m000....../s1
• InChIKey: JPZWLVNYUKAFMO-KNTJHXGASA-M
• XLogP: 21.21
• TPSA: 354.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.87
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide (CID 158989720) is lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is C.C.C.C.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)nc3)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)nc4)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide?

The InChIKey is JPZWLVNYUKAFMO-KNTJHXGASA-M. The full InChI is InChI=1S/C38H51ClN4O6Si.C37H49ClN4O6Si.C28H29ClN2O4.4CH4.Li.H2O/c1-37(2,3)48-36(46)43-30(16-17-31(43)33(28-15-18-32(39)41-23-28)49-50(9,10)38(4,5)6)20-25-11-13-27(14-12-25)34(44)42(7)24-26-19-29(22-40-21-26)35(45)47-8;1-36(2,3)47-35(46)42-29(15-16-30(42)32(27-14-17-31(38)40-22-27)48-49(8,9)37(4,5)6)19-24-10-12-26(13-11-24)33(43)41(7)23-25-18-28(34(44)45)21-39-20-25;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;;;;;;/h11-15,18-19,21-23,30-31,33H,16-17,20,24H2,1-10H3;10-14,17-18,20-22,29-30,32H,15-16,19,23H2,1-9H3,(H,44,45);2-3,5-6,8-11,14-16,19,23,26,32H,4,7,12-13,17H2,1H3,(H,34,35);4*1H4;;1H2/q;;;;;;;+1;/p-1/t30-,31+,33+;29-,30+,32+;19-,23-,26+;;;;;;/m000....../s1.

What are the key properties of lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide has a molecular weight of 2013.87 g/mol, XLogP of 21.21, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)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;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 158989720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).