tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H33N3O6S — CID 54157412

About tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54157412) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54157412
• Molecular Formula: C24H33N3O6S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.21
• IUPAC Name: tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=CCS[C@@H]12)C1=CCC=CC1
• InChI: InChI=1S/C24H33N3O6S/c1-23(2,3)32-21(30)15-12-13-34-20-17(19(29)27(15)20)25-18(28)16(14-10-8-7-9-11-14)26-22(31)33-24(4,5)6/h7-8,11-12,16-17,20H,9-10,13H2,1-6H3,(H,25,28)(H,26,31)/t16?,17-,20+/m1/s1
• InChIKey: OMBBYRRAXMIDNH-HXCIKOOASA-N
• XLogP: 2.78
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54157412) is tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=CCS[C@@H]12)C1=CCC=CC1.

What is the InChIKey of tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OMBBYRRAXMIDNH-HXCIKOOASA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-23(2,3)32-21(30)15-12-13-34-20-17(19(29)27(15)20)25-18(28)16(14-10-8-7-9-11-14)26-22(31)33-24(4,5)6/h7-8,11-12,16-17,20H,9-10,13H2,1-6H3,(H,25,28)(H,26,31)/t16?,17-,20+/m1/s1.

What are the key properties of tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54157412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).