4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

C28H27N5O14S — CID 172929315

About 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (PubChem CID 172929315) has the molecular formula C28H27N5O14S and a molecular weight of 689.61 g/mol. Its IUPAC name is 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• PubChem CID: 172929315
• Molecular Formula: C28H27N5O14S
• Molecular Weight: 689.61 g/mol
• Exact Mass: 689.13
• IUPAC Name: 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4Cc5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C28H27N5O14S/c29-26-30-15(11-48-26)20(31-47-27(24(40)41)1-3-44-4-2-27)19(36)6-13-10-45-33(21(13)37)28(25(42)43)8-16(23(39)46-28)32-9-12-5-17(34)18(35)7-14(12)22(32)38/h5,7,11,13,16,34-35H,1-4,6,8-10H2,(H2,29,30)(H,40,41)(H,42,43)/b31-20-/t13-,16-,28?/m0/s1
• InChIKey: HIORMNKRDRFDCP-SZWYZCHTSA-N
• XLogP: -0.41
• TPSA: 278.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.61
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The IUPAC name of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (CID 172929315) is 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

What is the SMILES notation for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The canonical SMILES for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4Cc5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.

What is the InChIKey of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The InChIKey is HIORMNKRDRFDCP-SZWYZCHTSA-N. The full InChI is InChI=1S/C28H27N5O14S/c29-26-30-15(11-48-26)20(31-47-27(24(40)41)1-3-44-4-2-27)19(36)6-13-10-45-33(21(13)37)28(25(42)43)8-16(23(39)46-28)32-9-12-5-17(34)18(35)7-14(12)22(32)38/h5,7,11,13,16,34-35H,1-4,6,8-10H2,(H2,29,30)(H,40,41)(H,42,43)/b31-20-/t13-,16-,28?/m0/s1.

What are the key properties of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid has a molecular weight of 689.61 g/mol, XLogP of -0.41, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-3-oxo-1H-isoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is sourced from PubChem (CID 172929315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).