tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate

C25H35N5O9S — CID 165386300

About tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 165386300) has the molecular formula C25H35N5O9S and a molecular weight of 581.65 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 165386300
• Molecular Formula: C25H35N5O9S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.22
• IUPAC Name: tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)N[C@H]2CONC2=O)cs1
• InChI: InChI=1S/C25H35N5O9S/c1-23(2,3)37-20(33)25(9-13-7-8-14(10-25)36-13)39-29-17(19(32)26-15-11-35-30-18(15)31)16-12-40-21(27-16)28-22(34)38-24(4,5)6/h12-15H,7-11H2,1-6H3,(H,26,32)(H,30,31)(H,27,28,34)/b29-17-/t13?,14?,15-,25?/m0/s1
• InChIKey: CUTUONSHTMQKHG-IUEVSSKQSA-N
• XLogP: 2.18
• TPSA: 175.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate (CID 165386300) is tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)N[C@H]2CONC2=O)cs1.

What is the InChIKey of tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is CUTUONSHTMQKHG-IUEVSSKQSA-N. The full InChI is InChI=1S/C25H35N5O9S/c1-23(2,3)37-20(33)25(9-13-7-8-14(10-25)36-13)39-29-17(19(32)26-15-11-35-30-18(15)31)16-12-40-21(27-16)28-22(34)38-24(4,5)6/h12-15H,7-11H2,1-6H3,(H,26,32)(H,30,31)(H,27,28,34)/b29-17-/t13?,14?,15-,25?/m0/s1.

What are the key properties of tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 165386300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).