barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide

C43H65BaF5N6O10 — CID 161385899

IUPACbarium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CN)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F)Cc1ccccc1F.CO.[Ba+2].[OH-].[OH-]
InChIInChI=1S/C22H29F4N3O4.C20H30FN3O3.CH4O.Ba.2H2O/c1-21(2,3)33-20(32)28-15(11-14-7-4-5-9-17(14)23)12-18(30)29-10-6-8-16(29)13-27-19(31)22(24,25)26;1-20(2,3)27-19(26)23-15(11-14-7-4-5-9-17(14)21)12-18(25)24-10-6-8-16(24)13-22;1-2;;;/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,27,31)(H,28,32);4-5,7,9,15-16H,6,8,10-13,22H2,1-3H3,(H,23,26);2H,1H3;;2*1H2/q;;;+2;;/p-2/t2*15-,16+;;;;/m11..../s1
InChIKeyVSINQPMOKJVELB-ZOYQQNKGSA-L
MW1058.34 g/mol
LogP4.80
Rot. Bonds13

About barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide

barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide (PubChem CID 161385899) has the molecular formula C43H65BaF5N6O10 and a molecular weight of 1058.34 g/mol. Its IUPAC name is barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide.

Molecular Properties

Compound Namebarium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide
PubChem CID161385899
Molecular FormulaC43H65BaF5N6O10
Molecular Weight1058.34 g/mol
Exact Mass1058.37
IUPAC Namebarium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CN)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F)Cc1ccccc1F.CO.[Ba+2].[OH-].[OH-]
InChIInChI=1S/C22H29F4N3O4.C20H30FN3O3.CH4O.Ba.2H2O/c1-21(2,3)33-20(32)28-15(11-14-7-4-5-9-17(14)23)12-18(30)29-10-6-8-16(29)13-27-19(31)22(24,25)26;1-20(2,3)27-19(26)23-15(11-14-7-4-5-9-17(14)21)12-18(25)24-10-6-8-16(24)13-22;1-2;;;/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,27,31)(H,28,32);4-5,7,9,15-16H,6,8,10-13,22H2,1-3H3,(H,23,26);2H,1H3;;2*1H2/q;;;+2;;/p-2/t2*15-,16+;;;;/m11..../s1
InChIKeyVSINQPMOKJVELB-ZOYQQNKGSA-L
XLogP4.80
TPSA252.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.34
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide?
The IUPAC name of barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide (CID 161385899) is barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide.
What is the SMILES notation for barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide?
The canonical SMILES for barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CN)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F)Cc1ccccc1F.CO.[Ba+2].[OH-].[OH-].
What is the InChIKey of barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide?
The InChIKey is VSINQPMOKJVELB-ZOYQQNKGSA-L. The full InChI is InChI=1S/C22H29F4N3O4.C20H30FN3O3.CH4O.Ba.2H2O/c1-21(2,3)33-20(32)28-15(11-14-7-4-5-9-17(14)23)12-18(30)29-10-6-8-16(29)13-27-19(31)22(24,25)26;1-20(2,3)27-19(26)23-15(11-14-7-4-5-9-17(14)21)12-18(25)24-10-6-8-16(24)13-22;1-2;;;/h4-5,7,9,15-16H,6,8,10-13H2,1-3H3,(H,27,31)(H,28,32);4-5,7,9,15-16H,6,8,10-13,22H2,1-3H3,(H,23,26);2H,1H3;;2*1H2/q;;;+2;;/p-2/t2*15-,16+;;;;/m11..../s1.
What are the key properties of barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide?
barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide has a molecular weight of 1058.34 g/mol, XLogP of 4.80, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);tert-butyl N-[(2R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate;methanol;dihydroxide is sourced from PubChem (CID 161385899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).