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;methane;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

C80H102Cl2F8LiN11O20 — CID 167618398

IUPAClithium;(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;methane;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
SMILESC.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-]
InChIInChI=1S/C23H26F2N4O4.C17H19F2NO4.C16H17F2NO4.C10H9NO3.C7H11N3O.C6H11F2NO2.CH4.2ClH.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;1H4;2*1H;;2*1H2/q;;;;;;;;;+1;;/p-1/t13-,14?,15-;;;;5-,6-;;;;;;;/m0...0......./s1
InChIKeyASQZTKGLXBACAH-GNISCDEUSA-M
MW1767.58 g/mol
LogP9.28
Rot. Bonds31

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;methane;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;methane;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 167618398) has the molecular formula C80H102Cl2F8LiN11O20 and a molecular weight of 1767.58 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;methane;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 Namelithium;(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;methane;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 CID167618398
Molecular FormulaC80H102Cl2F8LiN11O20
Molecular Weight1767.58 g/mol
Exact Mass1765.67
IUPAC Namelithium;(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;methane;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
SMILESC.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-]
InChIInChI=1S/C23H26F2N4O4.C17H19F2NO4.C16H17F2NO4.C10H9NO3.C7H11N3O.C6H11F2NO2.CH4.2ClH.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;1H4;2*1H;;2*1H2/q;;;;;;;;;+1;;/p-1/t13-,14?,15-;;;;5-,6-;;;;;;;/m0...0......./s1
InChIKeyASQZTKGLXBACAH-GNISCDEUSA-M
XLogP9.28
TPSA526.91 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.58
LogP ≤ 59.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze 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;methane;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 with MolForge

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Related Compounds

N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 175458554
(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163897200
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
CID 163616996
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 162015316
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-7-methyl-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163727095
(2R)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163444399
N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
CID 162778326
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine
CID 163688752
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 161478061

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;methane;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;methane;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 167618398) 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;methane;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;methane;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;methane;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 C.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;methane;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 ASQZTKGLXBACAH-GNISCDEUSA-M. The full InChI is InChI=1S/C23H26F2N4O4.C17H19F2NO4.C16H17F2NO4.C10H9NO3.C7H11N3O.C6H11F2NO2.CH4.2ClH.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;1H4;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;methane;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;methane;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 1767.58 g/mol, XLogP of 9.28, 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;methane;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 167618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).