tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H35N3O8S2 — CID 70595704

About tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70595704) has the molecular formula C26H35N3O8S2 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70595704
• Molecular Formula: C26H35N3O8S2
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.19
• IUPAC Name: tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-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@@H](NC(=O)Cc3cc(CNC(=O)OC(C)(C)C)cs3)[C@H]2SC1
• InChI: InChI=1S/C26H35N3O8S2/c1-14(30)35-11-16-13-39-22-19(21(32)29(22)20(16)23(33)36-25(2,3)4)28-18(31)9-17-8-15(12-38-17)10-27-24(34)37-26(5,6)7/h8,12,19,22H,9-11,13H2,1-7H3,(H,27,34)(H,28,31)/t19-,22-/m1/s1
• InChIKey: IGBRWSQAFOZVLS-DENIHFKCSA-N
• XLogP: 2.87
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70595704) is tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-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,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-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@@H](NC(=O)Cc3cc(CNC(=O)OC(C)(C)C)cs3)[C@H]2SC1.

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

The InChIKey is IGBRWSQAFOZVLS-DENIHFKCSA-N. The full InChI is InChI=1S/C26H35N3O8S2/c1-14(30)35-11-16-13-39-22-19(21(32)29(22)20(16)23(33)36-25(2,3)4)28-18(31)9-17-8-15(12-38-17)10-27-24(34)37-26(5,6)7/h8,12,19,22H,9-11,13H2,1-7H3,(H,27,34)(H,28,31)/t19-,22-/m1/s1.

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

tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70595704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).