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

C31H38N4O10S2 — CID 57131661

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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57131661) has the molecular formula C31H38N4O10S2 and a molecular weight of 690.80 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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57131661
• Molecular Formula: C31H38N4O10S2
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.20
• 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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCOC(=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(O)cc1
• InChI: InChI=1S/C31H38N4O10S2/c1-7-43-20(38)12-15(2)32-21(16-8-10-17(36)11-9-16)25(39)33-22-26(40)35-24(31(5,6)47-27(22)35)29(42)45-14-44-28(41)23-30(3,4)46-19-13-18(37)34(19)23/h8-11,19,21-24,27,36H,7,12-14H2,1-6H3,(H,33,39)/b32-15+/t19-,21?,22-,23+,24+,27-/m1/s1
• InChIKey: WIJKFRWXNDREIS-FBIJWBNJSA-N
• XLogP: 1.89
• TPSA: 181.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57131661) 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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=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(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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WIJKFRWXNDREIS-FBIJWBNJSA-N. The full InChI is InChI=1S/C31H38N4O10S2/c1-7-43-20(38)12-15(2)32-21(16-8-10-17(36)11-9-16)25(39)33-22-26(40)35-24(31(5,6)47-27(22)35)29(42)45-14-44-28(41)23-30(3,4)46-19-13-18(37)34(19)23/h8-11,19,21-24,27,36H,7,12-14H2,1-6H3,(H,33,39)/b32-15+/t19-,21?,22-,23+,24+,27-/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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-ethoxy-4-oxobutan-2-ylidene)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57131661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).