(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H39N9O6S5 — CID 10724460

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10724460) has the molecular formula C35H39N9O6S5 and a molecular weight of 842.09 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10724460
• Molecular Formula: C35H39N9O6S5
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.16
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)SCc1ccc(SC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)c(CS/C(N)=N/[H])c1
• InChI: InChI=1S/C35H39N9O6S5/c1-48-21-9-6-18(7-10-21)13-49-32(47)28-25(55-24-11-8-19(14-52-33(36)37)12-20(24)15-53-34(38)39)17-51-31-27(30(46)44(28)31)42-29(45)26(23-16-54-35(40)41-23)43-50-22-4-2-3-5-22/h6-12,16,22,27,31H,2-5,13-15,17H2,1H3,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,45)/b43-26-/t27-,31-/m1/s1
• InChIKey: ZOCKGMNETWUAEJ-YDSOSBSKSA-N
• XLogP: 4.80
• TPSA: 245.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10724460) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)SCc1ccc(SC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)c(CS/C(N)=N/[H])c1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZOCKGMNETWUAEJ-YDSOSBSKSA-N. The full InChI is InChI=1S/C35H39N9O6S5/c1-48-21-9-6-18(7-10-21)13-49-32(47)28-25(55-24-11-8-19(14-52-33(36)37)12-20(24)15-53-34(38)39)17-51-31-27(30(46)44(28)31)42-29(45)26(23-16-54-35(40)41-23)43-50-22-4-2-3-5-22/h6-12,16,22,27,31H,2-5,13-15,17H2,1H3,(H3,36,37)(H3,38,39)(H2,40,41)(H,42,45)/b43-26-/t27-,31-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 842.09 g/mol, XLogP of 4.80, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10724460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).