sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate

C62H89BF5N6NaO15 — CID 160892786

IUPACsodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate
SMILESCC(=O)B(C(C)=O)C(C)=O.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F.O.O.O.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C27H36FN3O3.C15H20FNO3.C12H16N2O.C6H9BO3.C2HF3O2.Na.3H2O.H/c1-27(2,3)34-26(33)30-22(18-21-12-7-8-14-24(21)28)15-17-31-16-9-13-23(31)19-29-25(32)20-10-5-4-6-11-20;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;1-4(8)7(5(2)9)6(3)10;3-2(4,5)1(6)7;;;;;/h4-8,10-12,14,22-23H,9,13,15-19H2,1-3H3,(H,29,32)(H,30,33);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);1-3H3;(H,6,7);;3*1H2;/q;;;;;+1;;;;-1/t22-,23-;12-;11-;;;;;;;/m000......./s1
InChIKeyRMKKFGRFSOUMRV-MLQVHMLESA-N
MW1287.21 g/mol
LogP3.71
Rot. Bonds20

About sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate

sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate (PubChem CID 160892786) has the molecular formula C62H89BF5N6NaO15 and a molecular weight of 1287.21 g/mol. Its IUPAC name is sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate.

Molecular Properties

Compound Namesodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate
PubChem CID160892786
Molecular FormulaC62H89BF5N6NaO15
Molecular Weight1287.21 g/mol
Exact Mass1286.63
IUPAC Namesodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate
SMILESCC(=O)B(C(C)=O)C(C)=O.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F.O.O.O.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C27H36FN3O3.C15H20FNO3.C12H16N2O.C6H9BO3.C2HF3O2.Na.3H2O.H/c1-27(2,3)34-26(33)30-22(18-21-12-7-8-14-24(21)28)15-17-31-16-9-13-23(31)19-29-25(32)20-10-5-4-6-11-20;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;1-4(8)7(5(2)9)6(3)10;3-2(4,5)1(6)7;;;;;/h4-8,10-12,14,22-23H,9,13,15-19H2,1-3H3,(H,29,32)(H,30,33);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);1-3H3;(H,6,7);;3*1H2;/q;;;;;+1;;;;-1/t22-,23-;12-;11-;;;;;;;/m000......./s1
InChIKeyRMKKFGRFSOUMRV-MLQVHMLESA-N
XLogP3.71
TPSA350.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.21
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate with MolForge

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Related Compounds

N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286230
N-[(3R)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159286231
tert-butyl (3R)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 159818702
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]benzamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
CID 160022604
(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid
CID 160621632
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]-N-benzylpyrrolidine-2-carboxamide;(2S)-N-benzyl-1-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]pyrrolidine-2-carboxamide;methane;bis(2,2,2-trifluoroacetic acid)
CID 161047510
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 161566451
tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 162171373
tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 162255059
(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine
CID 158894601
N-[[(2S,4S)-4-(aminomethyl)-1-methylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;bis(tert-butyl N-[[(1S,3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]methyl]carbamate);tert-butyl N-[[(3S,5S)-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-3-yl]methyl]carbamate;methane;methanol;hydrochloride
CID 159517314
tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde
CID 159940919

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate?
The IUPAC name of sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate (CID 160892786) is sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate.
What is the SMILES notation for sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate?
The canonical SMILES for sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate is CC(=O)B(C(C)=O)C(C)=O.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F.O.O.O.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate?
The InChIKey is RMKKFGRFSOUMRV-MLQVHMLESA-N. The full InChI is InChI=1S/C27H36FN3O3.C15H20FNO3.C12H16N2O.C6H9BO3.C2HF3O2.Na.3H2O.H/c1-27(2,3)34-26(33)30-22(18-21-12-7-8-14-24(21)28)15-17-31-16-9-13-23(31)19-29-25(32)20-10-5-4-6-11-20;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;1-4(8)7(5(2)9)6(3)10;3-2(4,5)1(6)7;;;;;/h4-8,10-12,14,22-23H,9,13,15-19H2,1-3H3,(H,29,32)(H,30,33);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);1-3H3;(H,6,7);;3*1H2;/q;;;;;+1;;;;-1/t22-,23-;12-;11-;;;;;;;/m000......./s1.
What are the key properties of sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate?
sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate has a molecular weight of 1287.21 g/mol, XLogP of 3.71, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[(2R)-4-[(2S)-2-(benzamidomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;1-diacetylboranylethanone;hydride;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid;trihydrate is sourced from PubChem (CID 160892786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).