lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate

C47H61LiN4O8 — CID 160578062

IUPAClithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
SMILESCCCN(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1.CCCN(C)[C@H]1C[C@@H](C(=O)OC)N(C(=O)C(c2ccccc2)c2ccccc2)C1.O.[Li+].[OH-]
InChIInChI=1S/C24H30N2O3.C23H28N2O3.Li.2H2O/c1-4-15-25(2)20-16-21(24(28)29-3)26(17-20)23(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-3-14-24(2)19-15-20(23(27)28)25(16-19)22(26)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;;;/h5-14,20-22H,4,15-17H2,1-3H3;4-13,19-21H,3,14-16H2,1-2H3,(H,27,28);;2*1H2/q;;+1;;/p-1/t20-,21-;19-,20-;;;/m00.../s1
InChIKeyHJUTWQLFEHCEPA-GCARLLCASA-M
MW816.97 g/mol
LogP2.52
Rot. Bonds14

About lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate

lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate (PubChem CID 160578062) has the molecular formula C47H61LiN4O8 and a molecular weight of 816.97 g/mol. Its IUPAC name is lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
PubChem CID160578062
Molecular FormulaC47H61LiN4O8
Molecular Weight816.97 g/mol
Exact Mass816.46
IUPAC Namelithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
SMILESCCCN(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1.CCCN(C)[C@H]1C[C@@H](C(=O)OC)N(C(=O)C(c2ccccc2)c2ccccc2)C1.O.[Li+].[OH-]
InChIInChI=1S/C24H30N2O3.C23H28N2O3.Li.2H2O/c1-4-15-25(2)20-16-21(24(28)29-3)26(17-20)23(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-3-14-24(2)19-15-20(23(27)28)25(16-19)22(26)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;;;/h5-14,20-22H,4,15-17H2,1-3H3;4-13,19-21H,3,14-16H2,1-2H3,(H,27,28);;2*1H2/q;;+1;;/p-1/t20-,21-;19-,20-;;;/m00.../s1
InChIKeyHJUTWQLFEHCEPA-GCARLLCASA-M
XLogP2.52
TPSA172.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.97
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
CID 118275035
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 161295007
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364

Frequently Asked Questions

What is the IUPAC name of lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate (CID 160578062) is lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate is CCCN(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1.CCCN(C)[C@H]1C[C@@H](C(=O)OC)N(C(=O)C(c2ccccc2)c2ccccc2)C1.O.[Li+].[OH-].
What is the InChIKey of lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate?
The InChIKey is HJUTWQLFEHCEPA-GCARLLCASA-M. The full InChI is InChI=1S/C24H30N2O3.C23H28N2O3.Li.2H2O/c1-4-15-25(2)20-16-21(24(28)29-3)26(17-20)23(27)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-3-14-24(2)19-15-20(23(27)28)25(16-19)22(26)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;;;/h5-14,20-22H,4,15-17H2,1-3H3;4-13,19-21H,3,14-16H2,1-2H3,(H,27,28);;2*1H2/q;;+1;;/p-1/t20-,21-;19-,20-;;;/m00.../s1.
What are the key properties of lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate?
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate has a molecular weight of 816.97 g/mol, XLogP of 2.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 160578062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).