chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H26ClN3O6S — CID 70501588

About chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70501588) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70501588
• Molecular Formula: C25H26ClN3O6S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.12
• IUPAC Name: chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCl
• InChI: InChI=1S/C25H26ClN3O6S/c1-25(2)19(23(32)35-14-26)29-21(31)18(22(29)36-25)27-20(30)17(16-11-7-4-8-12-16)28-24(33)34-13-15-9-5-3-6-10-15/h3-12,17-19,22H,13-14H2,1-2H3,(H,27,30)(H,28,33)/t17?,18?,19-,22+/m0/s1
• InChIKey: KCPUZIHAZHLEJA-UEWYOLLUSA-N
• XLogP: 2.94
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70501588) is chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCl.

What is the InChIKey of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is KCPUZIHAZHLEJA-UEWYOLLUSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c1-25(2)19(23(32)35-14-26)29-21(31)18(22(29)36-25)27-20(30)17(16-11-7-4-8-12-16)28-24(33)34-13-15-9-5-3-6-10-15/h3-12,17-19,22H,13-14H2,1-2H3,(H,27,30)(H,28,33)/t17?,18?,19-,22+/m0/s1.

What are the key properties of chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70501588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).