(4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C34H41N3O12S2 — CID 10652621

About (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10652621) has the molecular formula C34H41N3O12S2 and a molecular weight of 747.84 g/mol. Its IUPAC name is (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10652621
• Molecular Formula: C34H41N3O12S2
• Molecular Weight: 747.84 g/mol
• Exact Mass: 747.21
• IUPAC Name: (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)OC(=O)C2=C(S[C@H]3C[C@@H](CNS(C)(=O)=O)N(C(=O)OCc4ccc(OC)cc4)C3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)cc1
• InChI: InChI=1S/C34H41N3O12S2/c1-19-28-27(20(2)38)31(39)37(28)29(32(40)49-34(42)48-18-22-8-12-25(46-4)13-9-22)30(19)50-26-14-23(15-35-51(5,43)44)36(16-26)33(41)47-17-21-6-10-24(45-3)11-7-21/h6-13,19-20,23,26-28,35,38H,14-18H2,1-5H3/t19-,20-,23+,26+,27-,28-/m1/s1
• InChIKey: OXIOCJYQFPSLJK-IKOMZSFVSA-N
• XLogP: 3.01
• TPSA: 187.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.84
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10652621) is (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)OC(=O)C2=C(S[C@H]3C[C@@H](CNS(C)(=O)=O)N(C(=O)OCc4ccc(OC)cc4)C3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OXIOCJYQFPSLJK-IKOMZSFVSA-N. The full InChI is InChI=1S/C34H41N3O12S2/c1-19-28-27(20(2)38)31(39)37(28)29(32(40)49-34(42)48-18-22-8-12-25(46-4)13-9-22)30(19)50-26-14-23(15-35-51(5,43)44)36(16-26)33(41)47-17-21-6-10-24(45-3)11-7-21/h6-13,19-20,23,26-28,35,38H,14-18H2,1-5H3/t19-,20-,23+,26+,27-,28-/m1/s1.

What are the key properties of (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 747.84 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methanesulfonamidomethyl)-1-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10652621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).