lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate

C93H106FLiN11O15- — CID 160547684

IUPAClithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate
SMILESCOC(=O)C(Cc1ccc(C=O)cc1)n1cccc1.COC(=O)[C@H](Cc1ccc(CNCc2nc(-c3ccccc3)oc2C)cc1)n1cccc1.Cc1oc(-c2ccccc2)nc1CN.Cc1oc(-c2ccccc2)nc1CNC(=O)OC(C)(C)C.Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1.O.[F-].[H][3H].[H][H].[Li+].[OH-]
InChIInChI=1S/C26H27N3O3.C25H25N3O3.C16H20N2O3.C15H15NO3.C11H12N2O.FH.Li.2H2O.2H2/c1-19-23(28-25(32-19)22-8-4-3-5-9-22)18-27-17-21-12-10-20(11-13-21)16-24(26(30)31-2)29-14-6-7-15-29;1-18-22(27-24(31-18)21-7-3-2-4-8-21)17-26-16-20-11-9-19(10-12-20)15-23(25(29)30)28-13-5-6-14-28;1-11-13(10-17-15(19)21-16(2,3)4)18-14(20-11)12-8-6-5-7-9-12;1-19-15(18)14(16-8-2-3-9-16)10-12-4-6-13(11-17)7-5-12;1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9;;;;;;/h3-15,24,27H,16-18H2,1-2H3;2-14,23,26H,15-17H2,1H3,(H,29,30);5-9H,10H2,1-4H3,(H,17,19);2-9,11,14H,10H2,1H3;2-6H,7,12H2,1H3;1H;;2*1H2;2*1H/q;;;;;;+1;;;;/p-2/t24-;23-;;;;;;;;;/m00........./s1/i;;;;;;;;;1+2;
InChIKeyIDBFPPIIPBGZEW-LWFSHHEFSA-L
MW1645.88 g/mol
LogP10.85
Rot. Bonds28

About lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate

lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate (PubChem CID 160547684) has the molecular formula C93H106FLiN11O15- and a molecular weight of 1645.88 g/mol. Its IUPAC name is lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate
PubChem CID160547684
Molecular FormulaC93H106FLiN11O15-
Molecular Weight1645.88 g/mol
Exact Mass1644.81
IUPAC Namelithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate
SMILESCOC(=O)C(Cc1ccc(C=O)cc1)n1cccc1.COC(=O)[C@H](Cc1ccc(CNCc2nc(-c3ccccc3)oc2C)cc1)n1cccc1.Cc1oc(-c2ccccc2)nc1CN.Cc1oc(-c2ccccc2)nc1CNC(=O)OC(C)(C)C.Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1.O.[F-].[H][3H].[H][H].[Li+].[OH-]
InChIInChI=1S/C26H27N3O3.C25H25N3O3.C16H20N2O3.C15H15NO3.C11H12N2O.FH.Li.2H2O.2H2/c1-19-23(28-25(32-19)22-8-4-3-5-9-22)18-27-17-21-12-10-20(11-13-21)16-24(26(30)31-2)29-14-6-7-15-29;1-18-22(27-24(31-18)21-7-3-2-4-8-21)17-26-16-20-11-9-19(10-12-20)15-23(25(29)30)28-13-5-6-14-28;1-11-13(10-17-15(19)21-16(2,3)4)18-14(20-11)12-8-6-5-7-9-12;1-19-15(18)14(16-8-2-3-9-16)10-12-4-6-13(11-17)7-5-12;1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9;;;;;;/h3-15,24,27H,16-18H2,1-2H3;2-14,23,26H,15-17H2,1H3,(H,29,30);5-9H,10H2,1-4H3,(H,17,19);2-9,11,14H,10H2,1H3;2-6H,7,12H2,1H3;1H;;2*1H2;2*1H/q;;;;;;+1;;;;/p-2/t24-;23-;;;;;;;;;/m00........./s1/i;;;;;;;;;1+2;
InChIKeyIDBFPPIIPBGZEW-LWFSHHEFSA-L
XLogP10.85
TPSA375.79 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.88
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate?
The IUPAC name of lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate (CID 160547684) is lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate.
What is the SMILES notation for lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate?
The canonical SMILES for lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate is COC(=O)C(Cc1ccc(C=O)cc1)n1cccc1.COC(=O)[C@H](Cc1ccc(CNCc2nc(-c3ccccc3)oc2C)cc1)n1cccc1.Cc1oc(-c2ccccc2)nc1CN.Cc1oc(-c2ccccc2)nc1CNC(=O)OC(C)(C)C.Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1.O.[F-].[H][3H].[H][H].[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate?
The InChIKey is IDBFPPIIPBGZEW-LWFSHHEFSA-L. The full InChI is InChI=1S/C26H27N3O3.C25H25N3O3.C16H20N2O3.C15H15NO3.C11H12N2O.FH.Li.2H2O.2H2/c1-19-23(28-25(32-19)22-8-4-3-5-9-22)18-27-17-21-12-10-20(11-13-21)16-24(26(30)31-2)29-14-6-7-15-29;1-18-22(27-24(31-18)21-7-3-2-4-8-21)17-26-16-20-11-9-19(10-12-20)15-23(25(29)30)28-13-5-6-14-28;1-11-13(10-17-15(19)21-16(2,3)4)18-14(20-11)12-8-6-5-7-9-12;1-19-15(18)14(16-8-2-3-9-16)10-12-4-6-13(11-17)7-5-12;1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9;;;;;;/h3-15,24,27H,16-18H2,1-2H3;2-14,23,26H,15-17H2,1H3,(H,29,30);5-9H,10H2,1-4H3,(H,17,19);2-9,11,14H,10H2,1H3;2-6H,7,12H2,1H3;1H;;2*1H2;2*1H/q;;;;;;+1;;;;/p-2/t24-;23-;;;;;;;;;/m00........./s1/i;;;;;;;;;1+2;.
What are the key properties of lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate?
lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate has a molecular weight of 1645.88 g/mol, XLogP of 10.85, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate;methyl (2S)-3-(4-formylphenyl)-2-pyrrol-1-ylpropanoate;methyl (2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoate;(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine;(2S)-3-[4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenyl]-2-pyrrol-1-ylpropanoic acid;molecular hydrogen;tritium monohydride;fluoride;hydroxide;hydrate is sourced from PubChem (CID 160547684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).