(2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid

C₂₄H₃₄N₂O₉S — CID 163566318

About (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid

(2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid (PubChem CID 163566318) has the molecular formula C₂₄H₃₄N₂O₉S and a molecular weight of 528.62 g/mol. Its IUPAC name is (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid
• PubChem CID: 163566318
• Molecular Formula: C₂₄H₃₄N₂O₉S
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.21
• IUPAC Name: (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid
• SMILES: [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C[C@@H]1CCNC1=O)C(OC(C)=O)S(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C24H34N2O9S/c1-15(2)11-20(26-24(30)34-14-17-7-5-4-6-8-17)21(28)13-19(12-18-9-10-25-22(18)29)23(35-16(3)27)36(31,32)33/h4-8,15,18-20,23H,9-14H2,1-3H3,(H,25,29)(H,26,30)(H,31,32,33)/t18-,19+,20-,23?/m0/s1/i14D2
• InChIKey: BCJAWKOHFMBFSW-BBAJGPKCSA-N
• XLogP: 2.21
• TPSA: 165.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid?

The IUPAC name of (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid (CID 163566318) is (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid.

What is the SMILES notation for (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid?

The canonical SMILES for (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid is [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C[C@@H]1CCNC1=O)C(OC(C)=O)S(=O)(=O)O)c1ccccc1.

What is the InChIKey of (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid?

The InChIKey is BCJAWKOHFMBFSW-BBAJGPKCSA-N. The full InChI is InChI=1S/C24H34N2O9S/c1-15(2)11-20(26-24(30)34-14-17-7-5-4-6-8-17)21(28)13-19(12-18-9-10-25-22(18)29)23(35-16(3)27)36(31,32)33/h4-8,15,18-20,23H,9-14H2,1-3H3,(H,25,29)(H,26,30)(H,31,32,33)/t18-,19+,20-,23?/m0/s1/i14D2.

What are the key properties of (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid?

(2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid has a molecular weight of 528.62 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-1-acetyloxy-5-[[dideuterio(phenyl)methoxy]carbonylamino]-7-methyl-4-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]octane-1-sulfonic acid is sourced from PubChem (CID 163566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163566318 — identifiers, structure, computed properties (public domain)

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