Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)
C172H266N36O40S3 — CID 157061930
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)
SMILESC/C(=N\C[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C/C(=N\C[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C=C(C)NC[C@@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3O)no1.C=C(C)NC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.NC(N)=NC[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1
InChIInChI=1S/C22H28N4O3.2C20H25N3O3.C19H29N5O8S.C18H27N5O9S.2C16H36N.C15H22N4O3.C14H22N4O4.C12H18N6O7S/c1-15(2)23-12-16(3)21-11-19(24-29-21)20-10-9-18-13-25(20)22(27)26(18)28-14-17-7-5-4-6-8-17;2*1-3-14(2)19-11-17(21-26-19)18-10-9-16-12-22(18)20(24)23(16)25-13-15-7-5-4-6-8-15;1-11(9-20-12(2)21-17(25)30-19(3,4)5)16-8-14(22-31-16)15-7-6-13-10-23(15)18(26)24(13)32-33(27,28)29;1-10(20-16(25)30-18(2,3)4)19-8-14(24)15-7-12(21-31-15)13-6-5-11-9-22(13)17(26)23(11)32-33(27,28)29;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2)16-7-10(3)14-6-12(17-22-14)13-5-4-11-8-18(13)15(20)19(11)21;1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6;13-11(14)15-4-9(19)10-3-7(16-24-10)8-2-1-6-5-17(8)12(20)18(6)25-26(21,22)23/h4-8,11,16,18,20,23H,1,9-10,12-14H2,2-3H3;2*4-8,11,14,16,18H,3,9-10,12-13H2,1-2H3;8,11,13,15H,6-7,9-10H2,1-5H3,(H,20,21,25)(H,27,28,29);7,11,13-14,24H,5-6,8-9H2,1-4H3,(H,19,20,25)(H,27,28,29);2*5-16H2,1-4H3;6,10-11,13,16,21H,1,4-5,7-8H2,2-3H3;7-9H,1-6H3,(H,16,17,19,20);3,6,8-9,19H,1-2,4-5H2,(H4,13,14,15)(H,21,22,23)/q;;;;;2*+1;;;/p-2/t16-,18+,20-;2*14-,16+,18-;11-,13+,15-;11-,13+,14+;;;10-,11-,13+;;6-,8+,9+/m00001..1.1/s1
InChIKeyJCXLMQGKYHZQJQ-AVZJKCBRSA-L
MW3574.43 g/mol
LogP28.98
Rot. Bonds67
About Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)
Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) (PubChem CID 157061930) has the molecular formula C172H266N36O40S3 and a molecular weight of 3574.43 g/mol. Its IUPAC name is bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium).
Molecular Properties
| Compound Name | Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) |
|---|---|
| PubChem CID | 157061930 |
| Molecular Formula | C172H266N36O40S3 |
| Molecular Weight | 3574.43 g/mol |
| Exact Mass | 3571.90 |
| IUPAC Name | bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) |
| SMILES | C/C(=N\C[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C/C(=N\C[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C=C(C)NC[C@@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3O)no1.C=C(C)NC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.NC(N)=NC[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1 |
| InChI | InChI=1S/C22H28N4O3.2C20H25N3O3.C19H29N5O8S.C18H27N5O9S.2C16H36N.C15H22N4O3.C14H22N4O4.C12H18N6O7S/c1-15(2)23-12-16(3)21-11-19(24-29-21)20-10-9-18-13-25(20)22(27)26(18)28-14-17-7-5-4-6-8-17;2*1-3-14(2)19-11-17(21-26-19)18-10-9-16-12-22(18)20(24)23(16)25-13-15-7-5-4-6-8-15;1-11(9-20-12(2)21-17(25)30-19(3,4)5)16-8-14(22-31-16)15-7-6-13-10-23(15)18(26)24(13)32-33(27,28)29;1-10(20-16(25)30-18(2,3)4)19-8-14(24)15-7-12(21-31-15)13-6-5-11-9-22(13)17(26)23(11)32-33(27,28)29;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2)16-7-10(3)14-6-12(17-22-14)13-5-4-11-8-18(13)15(20)19(11)21;1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6;13-11(14)15-4-9(19)10-3-7(16-24-10)8-2-1-6-5-17(8)12(20)18(6)25-26(21,22)23/h4-8,11,16,18,20,23H,1,9-10,12-14H2,2-3H3;2*4-8,11,14,16,18H,3,9-10,12-13H2,1-2H3;8,11,13,15H,6-7,9-10H2,1-5H3,(H,20,21,25)(H,27,28,29);7,11,13-14,24H,5-6,8-9H2,1-4H3,(H,19,20,25)(H,27,28,29);2*5-16H2,1-4H3;6,10-11,13,16,21H,1,4-5,7-8H2,2-3H3;7-9H,1-6H3,(H,16,17,19,20);3,6,8-9,19H,1-2,4-5H2,(H4,13,14,15)(H,21,22,23)/q;;;;;2*+1;;;/p-2/t16-,18+,20-;2*14-,16+,18-;11-,13+,15-;11-,13+,14+;;;10-,11-,13+;;6-,8+,9+/m00001..1.1/s1 |
| InChIKey | JCXLMQGKYHZQJQ-AVZJKCBRSA-L |
| XLogP | 28.98 |
| TPSA | 916.55 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 251 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3574.43 |
| LogP ≤ 5 | 28.98 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 53 |
Frequently Asked Questions
What is the IUPAC name of Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)?
The IUPAC name of Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) (CID 157061930) is bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium).
What is the SMILES notation for Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)?
The canonical SMILES for Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) is C/C(=N\C[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C/C(=N\C[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])no1)NC(=O)OC(C)(C)C.C=C(C)NC[C@@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3O)no1.C=C(C)NC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.CC[C@H](C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.NC(N)=NC[C@H](O)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.
What is the InChIKey of Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)?
The InChIKey is JCXLMQGKYHZQJQ-AVZJKCBRSA-L. The full InChI is InChI=1S/C22H28N4O3.2C20H25N3O3.C19H29N5O8S.C18H27N5O9S.2C16H36N.C15H22N4O3.C14H22N4O4.C12H18N6O7S/c1-15(2)23-12-16(3)21-11-19(24-29-21)20-10-9-18-13-25(20)22(27)26(18)28-14-17-7-5-4-6-8-17;2*1-3-14(2)19-11-17(21-26-19)18-10-9-16-12-22(18)20(24)23(16)25-13-15-7-5-4-6-8-15;1-11(9-20-12(2)21-17(25)30-19(3,4)5)16-8-14(22-31-16)15-7-6-13-10-23(15)18(26)24(13)32-33(27,28)29;1-10(20-16(25)30-18(2,3)4)19-8-14(24)15-7-12(21-31-15)13-6-5-11-9-22(13)17(26)23(11)32-33(27,28)29;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2)16-7-10(3)14-6-12(17-22-14)13-5-4-11-8-18(13)15(20)19(11)21;1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6;13-11(14)15-4-9(19)10-3-7(16-24-10)8-2-1-6-5-17(8)12(20)18(6)25-26(21,22)23/h4-8,11,16,18,20,23H,1,9-10,12-14H2,2-3H3;2*4-8,11,14,16,18H,3,9-10,12-13H2,1-2H3;8,11,13,15H,6-7,9-10H2,1-5H3,(H,20,21,25)(H,27,28,29);7,11,13-14,24H,5-6,8-9H2,1-4H3,(H,19,20,25)(H,27,28,29);2*5-16H2,1-4H3;6,10-11,13,16,21H,1,4-5,7-8H2,2-3H3;7-9H,1-6H3,(H,16,17,19,20);3,6,8-9,19H,1-2,4-5H2,(H4,13,14,15)(H,21,22,23)/q;;;;;2*+1;;;/p-2/t16-,18+,20-;2*14-,16+,18-;11-,13+,15-;11-,13+,14+;;;10-,11-,13+;;6-,8+,9+/m00001..1.1/s1.
What are the key properties of Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium)?
Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) has a molecular weight of 3574.43 g/mol, XLogP of 28.98, 67 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for Bis((2S,5R)-2-[5-[(2S)-butan-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one);tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1S)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-hydroxy-2-[5-[(2R)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propan-2-yl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-6-phenylmethoxy-2-[5-[(2S)-1-(prop-1-en-2-ylamino)propan-2-yl]-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one;bis(tetrabutylazanium) is sourced from PubChem (CID 157061930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157061930 — identifiers, structure, computed properties (public domain)
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