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

C21H29N3O6S — CID 70355577

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

benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70355577) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70355577
• Molecular Formula: C21H29N3O6S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.18
• IUPAC Name: benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CNC(=O)CN(C)C(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C
• InChI: InChI=1S/C21H29N3O6S/c1-21(2)18(19(28)30-12-14-8-6-5-7-9-14)24-16(27)10-17(24)31(21,13-25)20(29)23(4)11-15(26)22-3/h5-9,17-18,25H,10-13H2,1-4H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: RDMMODSMEGRDLS-MSOLQXFVSA-N
• XLogP: 1.00
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70355577) is benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CNC(=O)CN(C)C(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C.

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

The InChIKey is RDMMODSMEGRDLS-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-21(2)18(19(28)30-12-14-8-6-5-7-9-14)24-16(27)10-17(24)31(21,13-25)20(29)23(4)11-15(26)22-3/h5-9,17-18,25H,10-13H2,1-4H3,(H,22,26)/t17-,18+/m1/s1.

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

benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).