(4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C40H44N6O13S4 — CID 173335396

About (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173335396) has the molecular formula C40H44N6O13S4 and a molecular weight of 945.09 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173335396
• Molecular Formula: C40H44N6O13S4
• Molecular Weight: 945.09 g/mol
• Exact Mass: 944.18
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(CSc3cc(=O)c4cc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)cc4s3)(C(=O)OCc3ccc(OC)cc3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C40H44N6O13S4/c1-38(2,3)58-36(51)56-24-13-22-23(47)14-27(62-26(22)15-25(24)57-37(52)59-39(4,5)6)60-18-40(34(50)55-16-20-9-11-21(53-7)12-10-20)17-46-32(49)29(33(46)61-19-40)42-31(48)28(44-54-8)30-43-35(41)63-45-30/h9-15,29,33H,16-19H2,1-8H3,(H,42,48)(H2,41,43,45)/t29?,33-,40?/m1/s1
• InChIKey: VMIMKDVIIFWUPV-CASNTAGISA-N
• XLogP: 5.60
• TPSA: 246.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.09
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173335396) is (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(CSc3cc(=O)c4cc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)cc4s3)(C(=O)OCc3ccc(OC)cc3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is VMIMKDVIIFWUPV-CASNTAGISA-N. The full InChI is InChI=1S/C40H44N6O13S4/c1-38(2,3)58-36(51)56-24-13-22-23(47)14-27(62-26(22)15-25(24)57-37(52)59-39(4,5)6)60-18-40(34(50)55-16-20-9-11-21(53-7)12-10-20)17-46-32(49)29(33(46)61-19-40)42-31(48)28(44-54-8)30-43-35(41)63-45-30/h9-15,29,33H,16-19H2,1-8H3,(H,42,48)(H2,41,43,45)/t29?,33-,40?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 945.09 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6,7-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxothiochromen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173335396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).