[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H38N4O12S2 — CID 70531456

About [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70531456) has the molecular formula C34H38N4O12S2 and a molecular weight of 758.83 g/mol. Its IUPAC name is [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70531456
• Molecular Formula: C34H38N4O12S2
• Molecular Weight: 758.83 g/mol
• Exact Mass: 758.19
• IUPAC Name: [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)OCOC(=O)[C@@H]3N4C(=O)[C@@H](CO)[C@H]4S(=O)(=O)C3(C)C)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H38N4O12S2/c1-33(2)23(30(43)48-16-18-11-7-5-8-12-18)37-27(42)22(28(37)51-33)35-25(40)21(19-13-9-6-10-14-19)36-32(45)50-17-49-31(44)24-34(3,4)52(46,47)29-20(15-39)26(41)38(24)29/h5-14,20-24,28-29,39H,15-17H2,1-4H3,(H,35,40)(H,36,45)/t20-,21?,22?,23+,24+,28-,29-/m1/s1
• InChIKey: MOSIAWVVMMXJRI-QQJPMGFWSA-N
• XLogP: 0.60
• TPSA: 215.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.83
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70531456) is [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)OCOC(=O)[C@@H]3N4C(=O)[C@@H](CO)[C@H]4S(=O)(=O)C3(C)C)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MOSIAWVVMMXJRI-QQJPMGFWSA-N. The full InChI is InChI=1S/C34H38N4O12S2/c1-33(2)23(30(43)48-16-18-11-7-5-8-12-18)37-27(42)22(28(37)51-33)35-25(40)21(19-13-9-6-10-14-19)36-32(45)50-17-49-31(44)24-34(3,4)52(46,47)29-20(15-39)26(41)38(24)29/h5-14,20-24,28-29,39H,15-17H2,1-4H3,(H,35,40)(H,36,45)/t20-,21?,22?,23+,24+,28-,29-/m1/s1.

What are the key properties of [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 758.83 g/mol, XLogP of 0.60, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70531456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).