3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C34H47N7O12S2 — CID 146477308

About 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 146477308) has the molecular formula C34H47N7O12S2 and a molecular weight of 809.92 g/mol. Its IUPAC name is 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 146477308
• Molecular Formula: C34H47N7O12S2
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.27
• IUPAC Name: 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(=O)OCC1=CS[C@@H]2[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H]1C(=O)OCCCn1cc(COC(=O)C2N3C(=O)[C@@H](NC(=O)OC(C)(C)C)C3SC2(C)C)nn1
• InChI: InChI=1S/C34H47N7O12S2/c1-17(42)50-14-18-16-54-26-20(35-30(47)52-32(2,3)4)24(43)40(26)22(18)28(45)49-12-10-11-39-13-19(37-38-39)15-51-29(46)23-34(8,9)55-27-21(25(44)41(23)27)36-31(48)53-33(5,6)7/h13,16,20-23,26-27H,10-12,14-15H2,1-9H3,(H,35,47)(H,36,48)/t20-,21-,22-,23?,26-,27?/m1/s1
• InChIKey: ASGYTOKQLGVIHG-MQRRKMCDSA-N
• XLogP: 1.83
• TPSA: 226.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 146477308) is 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(=O)OCC1=CS[C@@H]2[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H]1C(=O)OCCCn1cc(COC(=O)C2N3C(=O)[C@@H](NC(=O)OC(C)(C)C)C3SC2(C)C)nn1.

What is the InChIKey of 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is ASGYTOKQLGVIHG-MQRRKMCDSA-N. The full InChI is InChI=1S/C34H47N7O12S2/c1-17(42)50-14-18-16-54-26-20(35-30(47)52-32(2,3)4)24(43)40(26)22(18)28(45)49-12-10-11-39-13-19(37-38-39)15-51-29(46)23-34(8,9)55-27-21(25(44)41(23)27)36-31(48)53-33(5,6)7/h13,16,20-23,26-27H,10-12,14-15H2,1-9H3,(H,35,47)(H,36,48)/t20-,21-,22-,23?,26-,27?/m1/s1.

What are the key properties of 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 809.92 g/mol, XLogP of 1.83, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]triazol-1-yl]propyl (2R,6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 146477308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).