benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate

C33H33N3O7S — CID 22806954

About benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate

benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate (PubChem CID 22806954) has the molecular formula C33H33N3O7S and a molecular weight of 615.71 g/mol. Its IUPAC name is benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate
• PubChem CID: 22806954
• Molecular Formula: C33H33N3O7S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.20
• IUPAC Name: benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate
• SMILES: O=C(NC(C(=O)NC1C(=O)N2C(C(=O)OCc3ccccc3)C3(CCOCC3)S[C@@H]12)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H33N3O7S/c37-28(25(24-14-8-3-9-15-24)35-32(40)43-21-23-12-6-2-7-13-23)34-26-29(38)36-27(31(39)42-20-22-10-4-1-5-11-22)33(44-30(26)36)16-18-41-19-17-33/h1-15,25-27,30H,16-21H2,(H,34,37)(H,35,40)/t25?,26?,27?,30-/m0/s1
• InChIKey: LGVJVYNSRXMGJS-FLRQPLJUSA-N
• XLogP: 3.72
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate?

The IUPAC name of benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate (CID 22806954) is benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate.

What is the SMILES notation for benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate?

The canonical SMILES for benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate is O=C(NC(C(=O)NC1C(=O)N2C(C(=O)OCc3ccccc3)C3(CCOCC3)S[C@@H]12)c1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate?

The InChIKey is LGVJVYNSRXMGJS-FLRQPLJUSA-N. The full InChI is InChI=1S/C33H33N3O7S/c37-28(25(24-14-8-3-9-15-24)35-32(40)43-21-23-12-6-2-7-13-23)34-26-29(38)36-27(31(39)42-20-22-10-4-1-5-11-22)33(44-30(26)36)16-18-41-19-17-33/h1-15,25-27,30H,16-21H2,(H,34,37)(H,35,40)/t25?,26?,27?,30-/m0/s1.

What are the key properties of benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate?

benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-oxane]-2-carboxylate is sourced from PubChem (CID 22806954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).