lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride

C79H98Cl2F8LiN11O20 — CID 163727914

About lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride

lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride (PubChem CID 163727914) has the molecular formula C79H98Cl2F8LiN11O20 and a molecular weight of 1751.54 g/mol. Its IUPAC name is lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride
• PubChem CID: 163727914
• Molecular Formula: C79H98Cl2F8LiN11O20
• Molecular Weight: 1751.54 g/mol
• Exact Mass: 1749.64
• IUPAC Name: lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride
• SMILES: COC(=O)C(CC(=O)c1cc2c(OC)cccc2[nH]1)CC(C)(F)F.COC(=O)C(N)CC(C)(F)F.COc1cccc2[nH]c(C(=O)CC(CC(C)(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.COc1cccc2[nH]c(C(=O)CC(CC(C)(F)F)C(=O)O)cc12.COc1cccc2[nH]c(C(=O)O)cc12.Cl.Cl.N#C[C@@H](N)C[C@@H]1CCNC1=O.O.[Li+].[OH-]
• InChI: InChI=1S/C23H26F2N4O4.C17H19F2NO4.C16H17F2NO4.C10H9NO3.C7H11N3O.C6H11F2NO2.2ClH.Li.2H2O/c1-23(24,25)11-14(22(32)28-15(12-26)8-13-6-7-27-21(13)31)9-19(30)18-10-16-17(29-18)4-3-5-20(16)33-2;1-17(18,19)9-10(16(22)24-3)7-14(21)13-8-11-12(20-13)5-4-6-15(11)23-2;1-16(17,18)8-9(15(21)22)6-13(20)12-7-10-11(19-12)4-3-5-14(10)23-2;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;8-4-6(9)3-5-1-2-10-7(5)11;1-6(7,8)3-4(9)5(10)11-2;;;;;/h3-5,10,13-15,29H,6-9,11H2,1-2H3,(H,27,31)(H,28,32);4-6,8,10,20H,7,9H2,1-3H3;3-5,7,9,19H,6,8H2,1-2H3,(H,21,22);2-5,11H,1H3,(H,12,13);5-6H,1-3,9H2,(H,10,11);4H,3,9H2,1-2H3;2*1H;;2*1H2/q;;;;;;;;+1;;/p-1/t13-,14?,15-;;;;5-,6-;;;;;;/m0...0....../s1
• InChIKey: RUXBXPJZMBYHDI-SPTULAHISA-M
• XLogP: 8.64
• TPSA: 526.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.54
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride?

The IUPAC name of lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride (CID 163727914) is lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride.

What is the SMILES notation for lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride?

The canonical SMILES for lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride is COC(=O)C(CC(=O)c1cc2c(OC)cccc2[nH]1)CC(C)(F)F.COC(=O)C(N)CC(C)(F)F.COc1cccc2[nH]c(C(=O)CC(CC(C)(F)F)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.COc1cccc2[nH]c(C(=O)CC(CC(C)(F)F)C(=O)O)cc12.COc1cccc2[nH]c(C(=O)O)cc12.Cl.Cl.N#C[C@@H](N)C[C@@H]1CCNC1=O.O.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride?

The InChIKey is RUXBXPJZMBYHDI-SPTULAHISA-M. The full InChI is InChI=1S/C23H26F2N4O4.C17H19F2NO4.C16H17F2NO4.C10H9NO3.C7H11N3O.C6H11F2NO2.2ClH.Li.2H2O/c1-23(24,25)11-14(22(32)28-15(12-26)8-13-6-7-27-21(13)31)9-19(30)18-10-16-17(29-18)4-3-5-20(16)33-2;1-17(18,19)9-10(16(22)24-3)7-14(21)13-8-11-12(20-13)5-4-6-15(11)23-2;1-16(17,18)8-9(15(21)22)6-13(20)12-7-10-11(19-12)4-3-5-14(10)23-2;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;8-4-6(9)3-5-1-2-10-7(5)11;1-6(7,8)3-4(9)5(10)11-2;;;;;/h3-5,10,13-15,29H,6-9,11H2,1-2H3,(H,27,31)(H,28,32);4-6,8,10,20H,7,9H2,1-3H3;3-5,7,9,19H,6,8H2,1-2H3,(H,21,22);2-5,11H,1H3,(H,12,13);5-6H,1-3,9H2,(H,10,11);4H,3,9H2,1-2H3;2*1H;;2*1H2/q;;;;;;;;+1;;/p-1/t13-,14?,15-;;;;5-,6-;;;;;;/m0...0....../s1.

What are the key properties of lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride?

lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride has a molecular weight of 1751.54 g/mol, XLogP of 8.64, 31 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanamide;4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl 2-amino-4,4-difluoropentanoate;methyl 4,4-difluoro-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]pentanoate;hydroxide;hydrate;dihydrochloride is sourced from PubChem (CID 163727914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).