dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride

C130H185BrCl4F2K2N22O34 — CID 172957410

IUPACdipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride
SMILESC.C.C.C.C.C.C#CCN.CC(=O)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.CC(C)(C)OC(=O)C(F)(F)Br.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC=O.Cl.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2CO.O=CO[O-].O=C[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.ONO.[H-].[K+].[K+]
InChIInChI=1S/C24H30N4O5.C17H24N4O5.C17H20N2O3.C16H19N3O3.C16H20N2O3.C16H18N2O3.C6H9BrF2O2.C5H10O2.C3Cl3N3O3.C3H5N.CH2O3.6CH4.ClH.2K.H3NO2.H/c1-23(2,3)32-21(29)25-13-17-11-18(26-33-17)19-12-24(9-10-24)20-14-27(19)22(30)28(20)31-15-16-7-5-4-6-8-16;1-16(2,3)25-14(22)18-8-10-6-11(19-26-10)12-7-17(4-5-17)13-9-20(12)15(23)21(13)24;1-12(20)14-9-17(7-8-17)15-10-18(14)16(21)19(15)22-11-13-5-3-2-4-6-13;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;2*19-10-13-8-16(6-7-16)14-9-17(13)15(20)18(14)21-11-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9;1-5(2,3)7-4-6;4-7-1(10)8(5)3(12)9(6)2(7)11;1-2-3-4;2-1-4-3;;;;;;;;;;2-1-3;/h4-8,11,19-20H,9-10,12-15H2,1-3H3,(H,25,29);6,12-13,24H,4-5,7-9H2,1-3H3,(H,18,22);2-6,14-15H,7-11H2,1H3;1-5,9,13-14,21H,6-8,10-11H2;1-5,13-14,19H,6-11H2;1-5,10,13-14H,6-9,11H2;1-3H3;4H,1-3H3;;1H,3-4H2;1,3H;6*1H4;1H;;;1-3H;/q;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;17-9+;;;;;;;;;;;;;;;;;;/t19-,20-;12-,13-;14-,15-;3*13-,14-;;;;;;;;;;;;;;;;/m000000................/s1
InChIKeyHJBKEKFUJFRKDF-BZHFZKBISA-M
MW2937.94 g/mol
LogP13.11
Rot. Bonds28

About dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride

dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride (PubChem CID 172957410) has the molecular formula C130H185BrCl4F2K2N22O34 and a molecular weight of 2937.94 g/mol. Its IUPAC name is dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride.

Molecular Properties

Compound Namedipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride
PubChem CID172957410
Molecular FormulaC130H185BrCl4F2K2N22O34
Molecular Weight2937.94 g/mol
Exact Mass2933.06
IUPAC Namedipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride
SMILESC.C.C.C.C.C.C#CCN.CC(=O)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.CC(C)(C)OC(=O)C(F)(F)Br.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC=O.Cl.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2CO.O=CO[O-].O=C[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.ONO.[H-].[K+].[K+]
InChIInChI=1S/C24H30N4O5.C17H24N4O5.C17H20N2O3.C16H19N3O3.C16H20N2O3.C16H18N2O3.C6H9BrF2O2.C5H10O2.C3Cl3N3O3.C3H5N.CH2O3.6CH4.ClH.2K.H3NO2.H/c1-23(2,3)32-21(29)25-13-17-11-18(26-33-17)19-12-24(9-10-24)20-14-27(19)22(30)28(20)31-15-16-7-5-4-6-8-16;1-16(2,3)25-14(22)18-8-10-6-11(19-26-10)12-7-17(4-5-17)13-9-20(12)15(23)21(13)24;1-12(20)14-9-17(7-8-17)15-10-18(14)16(21)19(15)22-11-13-5-3-2-4-6-13;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;2*19-10-13-8-16(6-7-16)14-9-17(13)15(20)18(14)21-11-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9;1-5(2,3)7-4-6;4-7-1(10)8(5)3(12)9(6)2(7)11;1-2-3-4;2-1-4-3;;;;;;;;;;2-1-3;/h4-8,11,19-20H,9-10,12-15H2,1-3H3,(H,25,29);6,12-13,24H,4-5,7-9H2,1-3H3,(H,18,22);2-6,14-15H,7-11H2,1H3;1-5,9,13-14,21H,6-8,10-11H2;1-5,13-14,19H,6-11H2;1-5,10,13-14H,6-9,11H2;1-3H3;4H,1-3H3;;1H,3-4H2;1,3H;6*1H4;1H;;;1-3H;/q;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;17-9+;;;;;;;;;;;;;;;;;;/t19-,20-;12-,13-;14-,15-;3*13-,14-;;;;;;;;;;;;;;;;/m000000................/s1
InChIKeyHJBKEKFUJFRKDF-BZHFZKBISA-M
XLogP13.11
TPSA669.83 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002937.94
LogP ≤ 513.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride?
The IUPAC name of dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride (CID 172957410) is dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride.
What is the SMILES notation for dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride?
The canonical SMILES for dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride is C.C.C.C.C.C.C#CCN.CC(=O)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.CC(C)(C)OC(=O)C(F)(F)Br.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC=O.Cl.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2CO.O=CO[O-].O=C[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.ONO.[H-].[K+].[K+].
What is the InChIKey of dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride?
The InChIKey is HJBKEKFUJFRKDF-BZHFZKBISA-M. The full InChI is InChI=1S/C24H30N4O5.C17H24N4O5.C17H20N2O3.C16H19N3O3.C16H20N2O3.C16H18N2O3.C6H9BrF2O2.C5H10O2.C3Cl3N3O3.C3H5N.CH2O3.6CH4.ClH.2K.H3NO2.H/c1-23(2,3)32-21(29)25-13-17-11-18(26-33-17)19-12-24(9-10-24)20-14-27(19)22(30)28(20)31-15-16-7-5-4-6-8-16;1-16(2,3)25-14(22)18-8-10-6-11(19-26-10)12-7-17(4-5-17)13-9-20(12)15(23)21(13)24;1-12(20)14-9-17(7-8-17)15-10-18(14)16(21)19(15)22-11-13-5-3-2-4-6-13;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;2*19-10-13-8-16(6-7-16)14-9-17(13)15(20)18(14)21-11-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9;1-5(2,3)7-4-6;4-7-1(10)8(5)3(12)9(6)2(7)11;1-2-3-4;2-1-4-3;;;;;;;;;;2-1-3;/h4-8,11,19-20H,9-10,12-15H2,1-3H3,(H,25,29);6,12-13,24H,4-5,7-9H2,1-3H3,(H,18,22);2-6,14-15H,7-11H2,1H3;1-5,9,13-14,21H,6-8,10-11H2;1-5,13-14,19H,6-11H2;1-5,10,13-14H,6-9,11H2;1-3H3;4H,1-3H3;;1H,3-4H2;1,3H;6*1H4;1H;;;1-3H;/q;;;;;;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;17-9+;;;;;;;;;;;;;;;;;;/t19-,20-;12-,13-;14-,15-;3*13-,14-;;;;;;;;;;;;;;;;/m000000................/s1.
What are the key properties of dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride?
dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride has a molecular weight of 2937.94 g/mol, XLogP of 13.11, 28 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S,5R)-2-acetyl-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;azonous acid;tert-butyl 2-bromo-2,2-difluoroacetate;tert-butyl formate;tert-butyl N-[[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate;hydride;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2S,5R)-2-(hydroxymethyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;methane;oxido formate;(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbaldehyde;prop-2-yn-1-amine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrochloride is sourced from PubChem (CID 172957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).