2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H27BrCl3N3O7S — CID 70591898

About 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70591898) has the molecular formula C24H27BrCl3N3O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70591898
• Molecular Formula: C24H27BrCl3N3O7S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 684.98
• IUPAC Name: 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(CBr)S[C@H]12)c1ccc(O)cc1)C1CC1
• InChI: InChI=1S/C24H27BrCl3N3O7S/c1-11(12-3-4-12)38-22(36)30-15(13-5-7-14(32)8-6-13)18(33)29-16-19(34)31-17(21(35)37-10-24(26,27)28)23(2,9-25)39-20(16)31/h5-8,11-12,15-17,20,32H,3-4,9-10H2,1-2H3,(H,29,33)(H,30,36)/t11?,15?,16?,17?,20-,23?/m1/s1
• InChIKey: YCFXGJWXYCAUNZ-IBYCMODESA-N
• XLogP: 3.79
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70591898) is 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(CBr)S[C@H]12)c1ccc(O)cc1)C1CC1.

What is the InChIKey of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YCFXGJWXYCAUNZ-IBYCMODESA-N. The full InChI is InChI=1S/C24H27BrCl3N3O7S/c1-11(12-3-4-12)38-22(36)30-15(13-5-7-14(32)8-6-13)18(33)29-16-19(34)31-17(21(35)37-10-24(26,27)28)23(2,9-25)39-20(16)31/h5-8,11-12,15-17,20,32H,3-4,9-10H2,1-2H3,(H,29,33)(H,30,36)/t11?,15?,16?,17?,20-,23?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 687.82 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70591898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).