lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate

C94H115F10LiN8O26 — CID 163655477

About lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate

lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate (PubChem CID 163655477) has the molecular formula C94H115F10LiN8O26 and a molecular weight of 1969.90 g/mol. Its IUPAC name is lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate
• PubChem CID: 163655477
• Molecular Formula: C94H115F10LiN8O26
• Molecular Weight: 1969.90 g/mol
• Exact Mass: 1968.79
• IUPAC Name: lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate
• SMILES: COC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1(F)F.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1(F)F.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)O)cc12.COc1cccc2[nH]c(C(=O)O)cc12.N[C@@H](CC1CC1(F)F)C(=O)O.N[C@@H](CC1CC1(F)F)C(=O)O.O.[Li+].[OH-]
• InChI: InChI=1S/C27H32F2N2O6.C18H19F2NO4.C17H17F2NO4.C10H9NO3.C10H17NO3.2C6H9F2NO2.Li.2H2O/c1-36-24-9-5-7-19-18(24)13-20(30-19)23(33)12-16(10-17-14-27(17,28)29)25(34)31-21(26(35)37-2)11-15-6-3-4-8-22(15)32;1-24-16-5-3-4-13-12(16)8-14(21-13)15(22)7-10(17(23)25-2)6-11-9-18(11,19)20;1-24-15-4-2-3-12-11(15)7-13(20-12)14(21)6-9(16(22)23)5-10-8-17(10,18)19;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;2*7-6(8)2-3(6)1-4(9)5(10)11;;;/h5,7,9,13,15-17,21,30H,3-4,6,8,10-12,14H2,1-2H3,(H,31,34);3-5,8,10-11,21H,6-7,9H2,1-2H3;2-4,7,9-10,20H,5-6,8H2,1H3,(H,22,23);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;2*3-4H,1-2,9H2,(H,10,11);;2*1H2/q;;;;;;;+1;;/p-1/t15-,16+,17?,21-;10-,11?;9-,10?;;7-,8-;2*3?,4-;;;/m011.000.../s1
• InChIKey: LYDWGKCVBQYFTQ-QQZFIMGWSA-M
• XLogP: 10.70
• TPSA: 582.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.90
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate?

The IUPAC name of lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate (CID 163655477) is lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate.

What is the SMILES notation for lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate?

The canonical SMILES for lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate is COC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1(F)F.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1(F)F.COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3(F)F)C(=O)O)cc12.COc1cccc2[nH]c(C(=O)O)cc12.N[C@@H](CC1CC1(F)F)C(=O)O.N[C@@H](CC1CC1(F)F)C(=O)O.O.[Li+].[OH-].

What is the InChIKey of lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate?

The InChIKey is LYDWGKCVBQYFTQ-QQZFIMGWSA-M. The full InChI is InChI=1S/C27H32F2N2O6.C18H19F2NO4.C17H17F2NO4.C10H9NO3.C10H17NO3.2C6H9F2NO2.Li.2H2O/c1-36-24-9-5-7-19-18(24)13-20(30-19)23(33)12-16(10-17-14-27(17,28)29)25(34)31-21(26(35)37-2)11-15-6-3-4-8-22(15)32;1-24-16-5-3-4-13-12(16)8-14(21-13)15(22)7-10(17(23)25-2)6-11-9-18(11,19)20;1-24-15-4-2-3-12-11(15)7-13(20-12)14(21)6-9(16(22)23)5-10-8-17(10,18)19;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;2*7-6(8)2-3(6)1-4(9)5(10)11;;;/h5,7,9,13,15-17,21,30H,3-4,6,8,10-12,14H2,1-2H3,(H,31,34);3-5,8,10-11,21H,6-7,9H2,1-2H3;2-4,7,9-10,20H,5-6,8H2,1H3,(H,22,23);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;2*3-4H,1-2,9H2,(H,10,11);;2*1H2/q;;;;;;;+1;;/p-1/t15-,16+,17?,21-;10-,11?;9-,10?;;7-,8-;2*3?,4-;;;/m011.000.../s1.

What are the key properties of lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate?

lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate has a molecular weight of 1969.90 g/mol, XLogP of 10.70, 36 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis((2S)-2-amino-3-(2,2-difluorocyclopropyl)propanoic acid);(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoate;methyl (2S)-2-[[(2R)-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrate is sourced from PubChem (CID 163655477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).