[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H28BrN3O10S — CID 70507014

About [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70507014) has the molecular formula C26H28BrN3O10S and a molecular weight of 654.49 g/mol. Its IUPAC name is [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70507014
• Molecular Formula: C26H28BrN3O10S
• Molecular Weight: 654.49 g/mol
• Exact Mass: 653.07
• IUPAC Name: [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1oc(=O)oc1CBr)c1ccc(O)cc1
• InChI: InChI=1S/C26H28BrN3O10S/c1-12(9-17(32)37-4)28-18(13-5-7-14(31)8-6-13)21(33)29-19-22(34)30-20(26(2,3)41-23(19)30)24(35)38-11-16-15(10-27)39-25(36)40-16/h5-9,18-20,23,28,31H,10-11H2,1-4H3,(H,29,33)/t18?,19-,20+,23-/m1/s1
• InChIKey: FXYXQFXSYXFZPT-MNRDOXJOSA-N
• XLogP: 1.83
• TPSA: 177.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.49
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70507014) is [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1oc(=O)oc1CBr)c1ccc(O)cc1.

What is the InChIKey of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FXYXQFXSYXFZPT-MNRDOXJOSA-N. The full InChI is InChI=1S/C26H28BrN3O10S/c1-12(9-17(32)37-4)28-18(13-5-7-14(31)8-6-13)21(33)29-19-22(34)30-20(26(2,3)41-23(19)30)24(35)38-11-16-15(10-27)39-25(36)40-16/h5-9,18-20,23,28,31H,10-11H2,1-4H3,(H,29,33)/t18?,19-,20+,23-/m1/s1.

What are the key properties of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 654.49 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70507014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).