tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate

C18H28N6O8S — CID 159468124

IUPACtert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate
SMILESC=C(NC[C@H](C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N6O8S/c1-10(8-19-11(2)20-16(25)31-18(3,4)5)14-21-22-15(30-14)13-7-6-12-9-23(13)17(26)24(12)32-33(27,28)29/h10,12-13,19H,2,6-9H2,1,3-5H3,(H,20,25)(H,27,28,29)/t10-,12+,13-/m0/s1
InChIKeyJOPOONWPQPBMRT-UHTWSYAYSA-N
MW488.52 g/mol
LogP1.43
Rot. Bonds8

About tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate

tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate (PubChem CID 159468124) has the molecular formula C18H28N6O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate
PubChem CID159468124
Molecular FormulaC18H28N6O8S
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Nametert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate
SMILESC=C(NC[C@H](C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N6O8S/c1-10(8-19-11(2)20-16(25)31-18(3,4)5)14-21-22-15(30-14)13-7-6-12-9-23(13)17(26)24(12)32-33(27,28)29/h10,12-13,19H,2,6-9H2,1,3-5H3,(H,20,25)(H,27,28,29)/t10-,12+,13-/m0/s1
InChIKeyJOPOONWPQPBMRT-UHTWSYAYSA-N
XLogP1.43
TPSA176.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[(2R)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate
CID 157210871
[(2S,5R)-2-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118463444
tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate
CID 140665386
(2S,5R)-2-[5-[(2R)-1-aminopropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-[5-[(2R)-butan-2-yl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[1-[[(2R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;tert-butyl N-[1-[[(2R)-2-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate;[(2S,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-[(1R)-1-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;[(2S,5R)-2-[5-[(2R)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;bis(tetrabutylazanium)
CID 159560946
[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140636946
[(2R,5S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073891
[(2S,5R)-2-[5-[(azetidin-3-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761394
tert-butyl N-[2-hydroxy-1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 123588548
[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71760955
[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761200
(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride
CID 159091890
[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158927534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate (CID 159468124) is tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate is C=C(NC[C@H](C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate?
The InChIKey is JOPOONWPQPBMRT-UHTWSYAYSA-N. The full InChI is InChI=1S/C18H28N6O8S/c1-10(8-19-11(2)20-16(25)31-18(3,4)5)14-21-22-15(30-14)13-7-6-12-9-23(13)17(26)24(12)32-33(27,28)29/h10,12-13,19H,2,6-9H2,1,3-5H3,(H,20,25)(H,27,28,29)/t10-,12+,13-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate?
tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate has a molecular weight of 488.52 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-2-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]propyl]amino]ethenyl]carbamate is sourced from PubChem (CID 159468124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).