[methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C33H41N3O9S — CID 70396666

About [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

[methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70396666) has the molecular formula C33H41N3O9S and a molecular weight of 655.77 g/mol. Its IUPAC name is [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70396666
• Molecular Formula: C33H41N3O9S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.26
• IUPAC Name: [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC=CC1(C(=O)OC(OC)c2ccccc2)CS[C@@H]2C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccc(CO)c(OC)c3)C(=O)N2C1
• InChI: InChI=1S/C33H41N3O9S/c1-7-15-33(30(40)44-29(43-6)20-11-9-8-10-12-20)18-36-27(39)25(28(36)46-19-33)34-26(38)24(35-31(41)45-32(2,3)4)21-13-14-22(17-37)23(16-21)42-5/h7-16,24-25,28-29,37H,17-19H2,1-6H3,(H,34,38)(H,35,41)/t24?,25?,28-,29?,33?/m1/s1
• InChIKey: ZSOUAXHUJHBDRA-LKNWEOOZSA-N
• XLogP: 3.60
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70396666) is [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC=CC1(C(=O)OC(OC)c2ccccc2)CS[C@@H]2C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccc(CO)c(OC)c3)C(=O)N2C1.

What is the InChIKey of [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is ZSOUAXHUJHBDRA-LKNWEOOZSA-N. The full InChI is InChI=1S/C33H41N3O9S/c1-7-15-33(30(40)44-29(43-6)20-11-9-8-10-12-20)18-36-27(39)25(28(36)46-19-33)34-26(38)24(35-31(41)45-32(2,3)4)21-13-14-22(17-37)23(16-21)42-5/h7-16,24-25,28-29,37H,17-19H2,1-6H3,(H,34,38)(H,35,41)/t24?,25?,28-,29?,33?/m1/s1.

What are the key properties of [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

[methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 655.77 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [methoxy(phenyl)methyl] (6R)-7-[[2-[4-(hydroxymethyl)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70396666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).