[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

C129H187ClN24O32S2 — CID 172928402

IUPAC[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
SMILESC#CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1.CCCC[N+](CCCC)(CCCC)CCCC.NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O
InChIInChI=1S/C25H32N4O5.C18H26N4O8S.C18H26N4O5.C16H19N3O3.C16H36N.C14H16ClN3O3.C13H18N4O6S.C9H15NO2/c1-24(2,3)33-22(30)26-12-9-18-13-19(27-34-18)20-14-25(10-11-25)21-15-28(20)23(31)29(21)32-16-17-7-5-4-6-8-17;1-17(2,3)28-15(23)19-7-4-11-8-12(20-29-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)30-31(25,26)27;1-17(2,3)26-15(23)19-7-4-11-8-12(20-27-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)25;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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;14-4-1-8-5-9(15-22-8)10-6-13(2-3-13)11-7-16(10)12(18)17(11)23-24(19,20)21;1-5-6-7-10-8(11)12-9(2,3)4/h4-8,13,20-21H,9-12,14-16H2,1-3H3,(H,26,30);8,13-14H,4-7,9-10H2,1-3H3,(H,19,23)(H,25,26,27);8,13-14,25H,4-7,9-10H2,1-3H3,(H,19,23);1-5,9,13-14,21H,6-8,10-11H2;5-16H2,1-4H3;1-5,11-12,20H,6-9H2;5,10-11H,1-4,6-7,14H2,(H,19,20,21);1H,6-7H2,2-4H3,(H,10,11)/q;;;;+1;;;/p-1/b;;;17-9+;;16-13-;;/t20-,21-;3*13-,14-;;11-,12+;10-,11-;/m0000.10./s1
InChIKeyQNYVIDHRWAWHCL-TXYMGQOWSA-M
MW2685.64 g/mol
LogP19.56
Rot. Bonds44

About [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (PubChem CID 172928402) has the molecular formula C129H187ClN24O32S2 and a molecular weight of 2685.64 g/mol. Its IUPAC name is [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
PubChem CID172928402
Molecular FormulaC129H187ClN24O32S2
Molecular Weight2685.64 g/mol
Exact Mass2683.29
IUPAC Name[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
SMILESC#CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1.CCCC[N+](CCCC)(CCCC)CCCC.NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O
InChIInChI=1S/C25H32N4O5.C18H26N4O8S.C18H26N4O5.C16H19N3O3.C16H36N.C14H16ClN3O3.C13H18N4O6S.C9H15NO2/c1-24(2,3)33-22(30)26-12-9-18-13-19(27-34-18)20-14-25(10-11-25)21-15-28(20)23(31)29(21)32-16-17-7-5-4-6-8-17;1-17(2,3)28-15(23)19-7-4-11-8-12(20-29-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)30-31(25,26)27;1-17(2,3)26-15(23)19-7-4-11-8-12(20-27-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)25;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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;14-4-1-8-5-9(15-22-8)10-6-13(2-3-13)11-7-16(10)12(18)17(11)23-24(19,20)21;1-5-6-7-10-8(11)12-9(2,3)4/h4-8,13,20-21H,9-12,14-16H2,1-3H3,(H,26,30);8,13-14H,4-7,9-10H2,1-3H3,(H,19,23)(H,25,26,27);8,13-14,25H,4-7,9-10H2,1-3H3,(H,19,23);1-5,9,13-14,21H,6-8,10-11H2;5-16H2,1-4H3;1-5,11-12,20H,6-9H2;5,10-11H,1-4,6-7,14H2,(H,19,20,21);1H,6-7H2,2-4H3,(H,10,11)/q;;;;+1;;;/p-1/b;;;17-9+;;16-13-;;/t20-,21-;3*13-,14-;;11-,12+;10-,11-;/m0000.10./s1
InChIKeyQNYVIDHRWAWHCL-TXYMGQOWSA-M
XLogP19.56
TPSA667.89 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002685.64
LogP ≤ 519.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The IUPAC name of [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium (CID 172928402) is [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The canonical SMILES for [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is C#CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3O)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1.CCCC[N+](CCCC)(CCCC)CCCC.NCCc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.
What is the InChIKey of [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
The InChIKey is QNYVIDHRWAWHCL-TXYMGQOWSA-M. The full InChI is InChI=1S/C25H32N4O5.C18H26N4O8S.C18H26N4O5.C16H19N3O3.C16H36N.C14H16ClN3O3.C13H18N4O6S.C9H15NO2/c1-24(2,3)33-22(30)26-12-9-18-13-19(27-34-18)20-14-25(10-11-25)21-15-28(20)23(31)29(21)32-16-17-7-5-4-6-8-17;1-17(2,3)28-15(23)19-7-4-11-8-12(20-29-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)30-31(25,26)27;1-17(2,3)26-15(23)19-7-4-11-8-12(20-27-11)13-9-18(5-6-18)14-10-21(13)16(24)22(14)25;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;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;14-4-1-8-5-9(15-22-8)10-6-13(2-3-13)11-7-16(10)12(18)17(11)23-24(19,20)21;1-5-6-7-10-8(11)12-9(2,3)4/h4-8,13,20-21H,9-12,14-16H2,1-3H3,(H,26,30);8,13-14H,4-7,9-10H2,1-3H3,(H,19,23)(H,25,26,27);8,13-14,25H,4-7,9-10H2,1-3H3,(H,19,23);1-5,9,13-14,21H,6-8,10-11H2;5-16H2,1-4H3;1-5,11-12,20H,6-9H2;5,10-11H,1-4,6-7,14H2,(H,19,20,21);1H,6-7H2,2-4H3,(H,10,11)/q;;;;+1;;;/p-1/b;;;17-9+;;16-13-;;/t20-,21-;3*13-,14-;;11-,12+;10-,11-;/m0000.10./s1.
What are the key properties of [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium?
[(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium has a molecular weight of 2685.64 g/mol, XLogP of 19.56, 44 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate;tert-butyl N-but-3-ynylcarbamate;tert-butyl N-[2-[3-[(2S,5R)-6-hydroxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;tert-butyl N-[2-[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]ethyl]carbamate;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;[(2S,5R)-2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 172928402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).