tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate

C46H51N5O10S2 — CID 88770074

About tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88770074) has the molecular formula C46H51N5O10S2 and a molecular weight of 898.07 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88770074
• Molecular Formula: C46H51N5O10S2
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.31
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(=O)OCC1=C(OC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C46H51N5O10S2/c1-28(52)57-25-29-26-62-39-35(37(54)51(39)38(29)58-42(56)60-44(5,6)7)48-36(53)34(50-61-45(8,9)40(55)59-43(2,3)4)33-27-63-41(47-33)49-46(30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,27,35,39H,25-26H2,1-9H3,(H,47,49)(H,48,53)/b50-34-/t35-,39-/m1/s1
• InChIKey: BWHBKBBKMNPKTO-YDKGENGKSA-N
• XLogP: 7.51
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate (CID 88770074) is tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate is CC(=O)OCC1=C(OC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is BWHBKBBKMNPKTO-YDKGENGKSA-N. The full InChI is InChI=1S/C46H51N5O10S2/c1-28(52)57-25-29-26-62-39-35(37(54)51(39)38(29)58-42(56)60-44(5,6)7)48-36(53)34(50-61-45(8,9)40(55)59-43(2,3)4)33-27-63-41(47-33)49-46(30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,27,35,39H,25-26H2,1-9H3,(H,47,49)(H,48,53)/b50-34-/t35-,39-/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 898.07 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88770074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).