benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C30H32N2O5S — CID 70377664

About benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70377664) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70377664
• Molecular Formula: C30H32N2O5S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.20
• IUPAC Name: benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(CO)C(=O)N(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H32N2O5S/c1-30(2)27(28(35)37-20-23-14-8-4-9-15-23)32-25(34)18-26(32)38(30,21-33)29(36)31(24-16-10-5-11-17-24)19-22-12-6-3-7-13-22/h3-17,26-27,33H,18-21H2,1-2H3/t26-,27+/m1/s1
• InChIKey: DTZPJIDTFWNZPN-SXOMAYOGSA-N
• XLogP: 5.03
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70377664) is benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(CO)C(=O)N(Cc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is DTZPJIDTFWNZPN-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-30(2)27(28(35)37-20-23-14-8-4-9-15-23)32-25(34)18-26(32)38(30,21-33)29(36)31(24-16-10-5-11-17-24)19-22-12-6-3-7-13-22/h3-17,26-27,33H,18-21H2,1-2H3/t26-,27+/m1/s1.

What are the key properties of benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-4-[benzyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).