3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

C28H25N7O15S — CID 165386275

About 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 165386275) has the molecular formula C28H25N7O15S and a molecular weight of 731.61 g/mol. Its IUPAC name is 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 165386275
• Molecular Formula: C28H25N7O15S
• Molecular Weight: 731.61 g/mol
• Exact Mass: 731.11
• IUPAC Name: 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC3CCC(C2)O3)C(=O)N[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1
• InChI: InChI=1S/C28H25N7O15S/c29-26-31-18(33-51-26)17(32-50-27(24(43)44)5-9-1-2-10(6-27)48-9)19(38)30-13-8-47-35(22(13)41)28(25(45)46)7-14(23(42)49-28)34-20(39)11-3-15(36)16(37)4-12(11)21(34)40/h3-4,9-10,13-14,36-37H,1-2,5-8H2,(H,30,38)(H,43,44)(H,45,46)(H2,29,31,33)/b32-17-/t9?,10?,13-,14?,27?,28?/m0/s1
• InChIKey: WHCGXPOUBXIBFA-FZEPKHNCSA-N
• XLogP: -1.93
• TPSA: 320.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.61
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (CID 165386275) is 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC3CCC(C2)O3)C(=O)N[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1.

What is the InChIKey of 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is WHCGXPOUBXIBFA-FZEPKHNCSA-N. The full InChI is InChI=1S/C28H25N7O15S/c29-26-31-18(33-51-26)17(32-50-27(24(43)44)5-9-1-2-10(6-27)48-9)19(38)30-13-8-47-35(22(13)41)28(25(45)46)7-14(23(42)49-28)34-20(39)11-3-15(36)16(37)4-12(11)21(34)40/h3-4,9-10,13-14,36-37H,1-2,5-8H2,(H,30,38)(H,43,44)(H,45,46)(H2,29,31,33)/b32-17-/t9?,10?,13-,14?,27?,28?/m0/s1.

What are the key properties of 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 731.61 g/mol, XLogP of -1.93, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 165386275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).