[(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C32H38N4O11S2 — CID 57027012

About [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57027012) has the molecular formula C32H38N4O11S2 and a molecular weight of 718.81 g/mol. Its IUPAC name is [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57027012
• Molecular Formula: C32H38N4O11S2
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.20
• IUPAC Name: [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)C/C(C)=N/C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C)c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C32H38N4O11S2/c1-15(12-21(39)44-7)33-22(17-8-10-18(11-9-17)47-16(2)37)26(40)34-23-27(41)36-25(32(5,6)49-28(23)36)30(43)46-14-45-29(42)24-31(3,4)48-20-13-19(38)35(20)24/h8-11,20,22-25,28H,12-14H2,1-7H3,(H,34,40)/b33-15+/t20-,22?,23-,24+,25+,28-/m1/s1
• InChIKey: SCOHPSYGASWRCG-XTAZWLNESA-N
• XLogP: 1.72
• TPSA: 187.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57027012) is [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C/C(C)=N/C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C)c1ccc(OC(C)=O)cc1.

What is the InChIKey of [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SCOHPSYGASWRCG-XTAZWLNESA-N. The full InChI is InChI=1S/C32H38N4O11S2/c1-15(12-21(39)44-7)33-22(17-8-10-18(11-9-17)47-16(2)37)26(40)34-23-27(41)36-25(32(5,6)49-28(23)36)30(43)46-14-45-29(42)24-31(3,4)48-20-13-19(38)35(20)24/h8-11,20,22-25,28H,12-14H2,1-7H3,(H,34,40)/b33-15+/t20-,22?,23-,24+,25+,28-/m1/s1.

What are the key properties of [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 718.81 g/mol, XLogP of 1.72, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57027012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).