benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33N3O7S — CID 67559024

About benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67559024) has the molecular formula C33H33N3O7S and a molecular weight of 615.71 g/mol. Its IUPAC name is benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67559024
• Molecular Formula: C33H33N3O7S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.20
• IUPAC Name: benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NC1C=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1)c1ccc(O)cc1
• InChI: InChI=1S/C33H33N3O7S/c1-33(2,3)43-32(41)35-28(20-14-16-23(37)17-15-20)30(39)34-25-18-24(36-26(38)19-27(36)44-25)31(40)42-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,25,27-29,37H,19H2,1-3H3,(H,34,39)(H,35,41)/t25?,27-,28?/m0/s1
• InChIKey: BMFIRZXCYGEPPT-QLADNINMSA-N
• XLogP: 4.92
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67559024) is benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(C(=O)NC1C=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1)c1ccc(O)cc1.

What is the InChIKey of benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BMFIRZXCYGEPPT-QLADNINMSA-N. The full InChI is InChI=1S/C33H33N3O7S/c1-33(2,3)43-32(41)35-28(20-14-16-23(37)17-15-20)30(39)34-25-18-24(36-26(38)19-27(36)44-25)31(40)42-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,25,27-29,37H,19H2,1-3H3,(H,34,39)(H,35,41)/t25?,27-,28?/m0/s1.

What are the key properties of benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67559024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).