1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate

C23H40N2O7S — CID 134945539

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate (PubChem CID 134945539) has the molecular formula C23H40N2O7S and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 134945539
• Molecular Formula: C23H40N2O7S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate
• SMILES: CCC[C@](C)(OC)[C@H](NC(C)=O)[C@H]1[C@H](C(=O)SCC)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H40N2O7S/c1-10-12-23(7,31-9)18(24-14(3)26)17-15(20(28)33-11-2)13-16(19(27)30-8)25(17)21(29)32-22(4,5)6/h15-18H,10-13H2,1-9H3,(H,24,26)/t15-,16+,17-,18-,23+/m1/s1
• InChIKey: DZBSZTXPAJQUMG-JPDULQBJSA-N
• XLogP: 3.14
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate (CID 134945539) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate is CCC[C@](C)(OC)[C@H](NC(C)=O)[C@H]1[C@H](C(=O)SCC)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate?

The InChIKey is DZBSZTXPAJQUMG-JPDULQBJSA-N. The full InChI is InChI=1S/C23H40N2O7S/c1-10-12-23(7,31-9)18(24-14(3)26)17-15(20(28)33-11-2)13-16(19(27)30-8)25(17)21(29)32-22(4,5)6/h15-18H,10-13H2,1-9H3,(H,24,26)/t15-,16+,17-,18-,23+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 488.65 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).