benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H30N2O9S — CID 70469221

About benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70469221) has the molecular formula C27H30N2O9S and a molecular weight of 558.61 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70469221
• Molecular Formula: C27H30N2O9S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.17
• IUPAC Name: benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
• InChI: InChI=1S/C27H30N2O9S/c1-17(28-26(33)38-15-19-12-8-5-9-13-19)24(31)37-16-20-22(30)29-21(27(2,3)39(34,35)23(20)29)25(32)36-14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,28,33)/t17-,20+,21+,23-/m1/s1
• InChIKey: HJRUQUXVGMYCAD-SPAWWWTRSA-N
• XLogP: 1.95
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70469221) is benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12.

What is the InChIKey of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HJRUQUXVGMYCAD-SPAWWWTRSA-N. The full InChI is InChI=1S/C27H30N2O9S/c1-17(28-26(33)38-15-19-12-8-5-9-13-19)24(31)37-16-20-22(30)29-21(27(2,3)39(34,35)23(20)29)25(32)36-14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,28,33)/t17-,20+,21+,23-/m1/s1.

What are the key properties of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70469221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).