lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate

C80H109LiN14O18S2 — CID 159205823

About lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate

lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate (PubChem CID 159205823) has the molecular formula C80H109LiN14O18S2 and a molecular weight of 1625.91 g/mol. Its IUPAC name is lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate
• PubChem CID: 159205823
• Molecular Formula: C80H109LiN14O18S2
• Molecular Weight: 1625.91 g/mol
• Exact Mass: 1624.76
• IUPAC Name: lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)OC.O.[Li+].[OH-]
• InChI: InChI=1S/2C40H53N7O8S.Li.2H2O/c2*1-12-23-18-40(23,35(51)54-11)46-33(49)30-16-25(19-47(30)34(50)32(39(7,8)9)45-36(52)41-21(2)38(4,5)6)55-31-17-28(29-20-56-37(44-29)42-22(3)48)43-27-15-24(53-10)13-14-26(27)31;;;/h2*12-15,17,20-21,23,25,30,32H,1,16,18-19H2,2-11H3,(H,46,49)(H2,41,45,52)(H,42,44,48);;2*1H2/q;;+1;;/p-1/t2*21-,23+,25-,30+,32-,40-;;;/m11.../s1
• InChIKey: ANIZTUXVIKNVOO-GKJZNJBPSA-M
• XLogP: 6.11
• TPSA: 441.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate?

The IUPAC name of lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate (CID 159205823) is lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate.

What is the SMILES notation for lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate?

The canonical SMILES for lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)OC.O.[Li+].[OH-].

What is the InChIKey of lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate?

The InChIKey is ANIZTUXVIKNVOO-GKJZNJBPSA-M. The full InChI is InChI=1S/2C40H53N7O8S.Li.2H2O/c2*1-12-23-18-40(23,35(51)54-11)46-33(49)30-16-25(19-47(30)34(50)32(39(7,8)9)45-36(52)41-21(2)38(4,5)6)55-31-17-28(29-20-56-37(44-29)42-22(3)48)43-27-15-24(53-10)13-14-26(27)31;;;/h2*12-15,17,20-21,23,25,30,32H,1,16,18-19H2,2-11H3,(H,46,49)(H2,41,45,52)(H,42,44,48);;2*1H2/q;;+1;;/p-1/t2*21-,23+,25-,30+,32-,40-;;;/m11.../s1.

What are the key properties of lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate?

lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate has a molecular weight of 1625.91 g/mol, XLogP of 6.11, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate is sourced from PubChem (CID 159205823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).