(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H32N4O6S2 — CID 139680341

About (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680341) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139680341
• Molecular Formula: C27H32N4O6S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.18
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCSc3ccc(NC(=O)OC(C)(C)C)cn3)CS[C@@H]3[C@H](N)C(=O)N23)cc1
• InChI: InChI=1S/C27H32N4O6S2/c1-27(2,3)37-26(34)30-18-7-10-20(29-13-18)38-12-11-17-15-39-24-21(28)23(32)31(24)22(17)25(33)36-14-16-5-8-19(35-4)9-6-16/h5-10,13,21,24H,11-12,14-15,28H2,1-4H3,(H,30,34)/t21-,24-/m1/s1
• InChIKey: GLJTUDLXUYMRRN-ZJSXRUAMSA-N
• XLogP: 4.16
• TPSA: 133.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680341) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCSc3ccc(NC(=O)OC(C)(C)C)cn3)CS[C@@H]3[C@H](N)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GLJTUDLXUYMRRN-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-27(2,3)37-26(34)30-18-7-10-20(29-13-18)38-12-11-17-15-39-24-21(28)23(32)31(24)22(17)25(33)36-14-16-5-8-19(35-4)9-6-16/h5-10,13,21,24H,11-12,14-15,28H2,1-4H3,(H,30,34)/t21-,24-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).