3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid

C27H33N3O11S — CID 56636406

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

3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 56636406) has the molecular formula C27H33N3O11S and a molecular weight of 607.64 g/mol. Its IUPAC name is 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
• PubChem CID: 56636406
• Molecular Formula: C27H33N3O11S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.18
• IUPAC Name: 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
• 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(C)(C)C(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C27H33N3O11S/c1-13(11-16(32)39-6)28-17(14-7-9-15(31)10-8-14)20(33)29-18-21(34)30-19(27(4,5)42-22(18)30)23(35)40-12-41-25(38)26(2,3)24(36)37/h7-10,17-19,22,31H,11-12H2,1-6H3,(H,29,33)(H,36,37)/b28-13+/t17?,18-,19+,22-/m1/s1
• InChIKey: WEFJRKLVYHQXMC-HVWJVUNPSA-N
• XLogP: 1.16
• TPSA: 198.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid (CID 56636406) is 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid 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(C)(C)C(=O)O)c1ccc(O)cc1.

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

The InChIKey is WEFJRKLVYHQXMC-HVWJVUNPSA-N. The full InChI is InChI=1S/C27H33N3O11S/c1-13(11-16(32)39-6)28-17(14-7-9-15(31)10-8-14)20(33)29-18-21(34)30-19(27(4,5)42-22(18)30)23(35)40-12-41-25(38)26(2,3)24(36)37/h7-10,17-19,22,31H,11-12H2,1-6H3,(H,29,33)(H,36,37)/b28-13+/t17?,18-,19+,22-/m1/s1.

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

3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 607.64 g/mol, XLogP of 1.16, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 56636406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).