tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C43H45N5O8S2 — CID 131711731

About tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711731) has the molecular formula C43H45N5O8S2 and a molecular weight of 823.99 g/mol. Its IUPAC name is tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131711731
• Molecular Formula: C43H45N5O8S2
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.27
• IUPAC Name: tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)C(=NOC3CCCCO3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C43H45N5O8S2/c1-27(49)54-24-28-25-57-39-35(38(51)48(39)36(28)40(52)55-42(2,3)4)45-37(50)34(47-56-33-22-14-15-23-53-33)32-26-58-41(44-32)46-43(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,26,33,35,39H,14-15,22-25H2,1-4H3,(H,44,46)(H,45,50)/t33?,35?,39-/m1/s1
• InChIKey: PCWMMRMHTYOUPA-IYXFWUEWSA-N
• XLogP: 6.35
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711731) is tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)C(=NOC3CCCCO3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PCWMMRMHTYOUPA-IYXFWUEWSA-N. The full InChI is InChI=1S/C43H45N5O8S2/c1-27(49)54-24-28-25-57-39-35(38(51)48(39)36(28)40(52)55-42(2,3)4)45-37(50)34(47-56-33-22-14-15-23-53-33)32-26-58-41(44-32)46-43(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,26,33,35,39H,14-15,22-25H2,1-4H3,(H,44,46)(H,45,50)/t33?,35?,39-/m1/s1.

What are the key properties of tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 823.99 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-(oxan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).