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

C36H41N3O12S — CID 10723703

About (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10723703) has the molecular formula C36H41N3O12S and a molecular weight of 739.80 g/mol. Its IUPAC name is (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10723703
• Molecular Formula: C36H41N3O12S
• Molecular Weight: 739.80 g/mol
• Exact Mass: 739.24
• IUPAC Name: (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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](CN4CCOC4=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/C36H41N3O12S/c1-20-29-28(21(2)40)32(41)39(29)30(33(42)51-36(45)50-19-23-7-11-26(47-4)12-8-23)31(20)52-27-15-24(16-37-13-14-48-34(37)43)38(17-27)35(44)49-18-22-5-9-25(46-3)10-6-22/h5-12,20-21,24,27-29,40H,13-19H2,1-4H3/t20-,21-,24+,27+,28-,29-/m1/s1
• InChIKey: PDPODOYNQWESHS-BFVZCTSRSA-N
• XLogP: 3.92
• TPSA: 170.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.80
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10723703) is (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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](CN4CCOC4=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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is PDPODOYNQWESHS-BFVZCTSRSA-N. The full InChI is InChI=1S/C36H41N3O12S/c1-20-29-28(21(2)40)32(41)39(29)30(33(42)51-36(45)50-19-23-7-11-26(47-4)12-8-23)31(20)52-27-15-24(16-37-13-14-48-34(37)43)38(17-27)35(44)49-18-22-5-9-25(46-3)10-6-22/h5-12,20-21,24,27-29,40H,13-19H2,1-4H3/t20-,21-,24+,27+,28-,29-/m1/s1.

What are the key properties of (4-methoxyphenyl)methoxycarbonyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 739.80 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 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)-1-[(4-methoxyphenyl)methoxycarbonyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10723703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).