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

C24H32N4O8S2 — CID 139839521

About tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139839521) has the molecular formula C24H32N4O8S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139839521
• Molecular Formula: C24H32N4O8S2
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.17
• IUPAC Name: tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)Cc3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1
• InChI: InChI=1S/C24H32N4O8S2/c1-12(29)34-9-13-10-37-19-16(18(31)28(19)17(13)20(32)35-23(2,3)4)26-15(30)8-14-11-38-21(25-14)27-22(33)36-24(5,6)7/h11,16,19H,8-10H2,1-7H3,(H,26,30)(H,25,27,33)/t16?,19-/m1/s1
• InChIKey: DXGNFBVHTAQFBD-LRTDYKAYSA-N
• XLogP: 2.59
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139839521) is tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)Cc3csc(NC(=O)OC(C)(C)C)n3)[C@H]2SC1.

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

The InChIKey is DXGNFBVHTAQFBD-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H32N4O8S2/c1-12(29)34-9-13-10-37-19-16(18(31)28(19)17(13)20(32)35-23(2,3)4)26-15(30)8-14-11-38-21(25-14)27-22(33)36-24(5,6)7/h11,16,19H,8-10H2,1-7H3,(H,26,30)(H,25,27,33)/t16?,19-/m1/s1.

What are the key properties of tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 568.67 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 139839521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).