tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H33F3N6O9S2 — CID 127031914

About tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 127031914) has the molecular formula C34H33F3N6O9S2 and a molecular weight of 790.80 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 127031914
• Molecular Formula: C34H33F3N6O9S2
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.17
• IUPAC Name: tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1=C(COC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C34H33F3N6O9S2/c1-33(2,3)52-30(47)25-19(17-53-29-24(28(46)42(25)29)38-23(44)13-18-7-5-4-6-8-18)16-51-32(48)41-11-9-40(10-12-41)31-39-27(45)21-14-20(34(35,36)37)15-22(43(49)50)26(21)54-31/h4-8,14-15,24,29H,9-13,16-17H2,1-3H3,(H,38,44)/t24-,29-/m1/s1
• InChIKey: WOZHFVKHIPUGGY-FUFSCUOVSA-N
• XLogP: 4.08
• TPSA: 181.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 127031914) is tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(COC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WOZHFVKHIPUGGY-FUFSCUOVSA-N. The full InChI is InChI=1S/C34H33F3N6O9S2/c1-33(2,3)52-30(47)25-19(17-53-29-24(28(46)42(25)29)38-23(44)13-18-7-5-4-6-8-18)16-51-32(48)41-11-9-40(10-12-41)31-39-27(45)21-14-20(34(35,36)37)15-22(43(49)50)26(21)54-31/h4-8,14-15,24,29H,9-13,16-17H2,1-3H3,(H,38,44)/t24-,29-/m1/s1.

What are the key properties of tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 790.80 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 127031914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).