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

C56H65LiN4O8 — CID 160947107

IUPAClithium;(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
SMILESC.COC(=O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.O.O=C(O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C28H30N2O3.C27H28N2O3.CH4.Li.2H2O/c1-33-28(32)25-19-24(29-18-17-21-11-5-2-6-12-21)20-30(25)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;30-26(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)29-19-23(18-24(29)27(31)32)28-17-16-20-10-4-1-5-11-20;;;;/h2-16,24-26,29H,17-20H2,1H3;1-15,23-25,28H,16-19H2,(H,31,32);1H4;;2*1H2/q;;;+1;;/p-1/t24-,25-;23-,24-;;;;/m00..../s1
InChIKeyMQIPJHOVZOZZAE-JBJIUSHASA-M
MW929.10 g/mol
LogP4.14
Rot. Bonds16

About 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

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 (PubChem CID 160947107) has the molecular formula C56H65LiN4O8 and a molecular weight of 929.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;(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
PubChem CID160947107
Molecular FormulaC56H65LiN4O8
Molecular Weight929.10 g/mol
Exact Mass928.50
IUPAC Namelithium;(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
SMILESC.COC(=O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.O.O=C(O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C28H30N2O3.C27H28N2O3.CH4.Li.2H2O/c1-33-28(32)25-19-24(29-18-17-21-11-5-2-6-12-21)20-30(25)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;30-26(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)29-19-23(18-24(29)27(31)32)28-17-16-20-10-4-1-5-11-20;;;;/h2-16,24-26,29H,17-20H2,1H3;1-15,23-25,28H,16-19H2,(H,31,32);1H4;;2*1H2/q;;;+1;;/p-1/t24-,25-;23-,24-;;;;/m00..../s1
InChIKeyMQIPJHOVZOZZAE-JBJIUSHASA-M
XLogP4.14
TPSA189.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500929.10
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
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-phenylpropoxy)piperidine-2-carboxylic acid
CID 71668042
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-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
CID 159365253
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COC(=O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.O.O=C(O)[C@@H]1C[C@H](NCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is MQIPJHOVZOZZAE-JBJIUSHASA-M. The full InChI is InChI=1S/C28H30N2O3.C27H28N2O3.CH4.Li.2H2O/c1-33-28(32)25-19-24(29-18-17-21-11-5-2-6-12-21)20-30(25)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;30-26(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)29-19-23(18-24(29)27(31)32)28-17-16-20-10-4-1-5-11-20;;;;/h2-16,24-26,29H,17-20H2,1H3;1-15,23-25,28H,16-19H2,(H,31,32);1H4;;2*1H2/q;;;+1;;/p-1/t24-,25-;23-,24-;;;;/m00..../s1.
What are the key properties of 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?
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 has a molecular weight of 929.10 g/mol, XLogP of 4.14, 16 rotatable bonds, 3 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-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 160947107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).