[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate

C₉₆H₁₂₄F₄N₁₂O₁₆ — CID 158352353

About [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate (PubChem CID 158352353) has the molecular formula C₉₆H₁₂₄F₄N₁₂O₁₆ and a molecular weight of 1798.23 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 158352353
• Molecular Formula: C₉₆H₁₂₄F₄N₁₂O₁₆
• Molecular Weight: 1798.23 g/mol
• Exact Mass: 1797.04
• IUPAC Name: [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate
• SMILES: [2H]C([2H])([2H])C[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C([2H])([2H])c1c(-c2[nH]c3cc(F)ccc3c2C([2H])([2H])[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)CC(=O)[C@H](C)NC([2H])([2H])[2H])[nH]c2cc(F)ccc12.[2H]C([2H])([2H])C[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C([2H])([2H])c1c(-c2[nH]c3cc(F)ccc3c2C([2H])([2H])[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)CC(=O)[C@H](C)NC([2H])([2H])[2H])[nH]c2cc(F)ccc12
• InChI: InChI=1S/2C48H62F2N6O8/c2*1-9-25(4)46(60)54-40(11-3)48(62)56-24-35(64-28(7)58)20-33(56)22-39-37-15-13-31(50)18-42(37)53-45(39)44-38(36-14-12-30(49)17-41(36)52-44)21-32-19-34(63-27(6)57)23-55(32)47(61)29(10-2)16-43(59)26(5)51-8/h2*12-15,17-18,25-26,29,32-35,40,51-53H,9-11,16,19-24H2,1-8H3,(H,54,60)/t2*25-,26+,29-,32+,33+,34+,35+,40+/m11/s1/i2*1D3,8D3,21D2,22D2
• InChIKey: GSLXTLKOXGSXGW-LFKYYJJRSA-N
• XLogP: 12.56
• TPSA: 366.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.23
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate (CID 158352353) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate is [2H]C([2H])([2H])C[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C([2H])([2H])c1c(-c2[nH]c3cc(F)ccc3c2C([2H])([2H])[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)CC(=O)[C@H](C)NC([2H])([2H])[2H])[nH]c2cc(F)ccc12.[2H]C([2H])([2H])C[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C([2H])([2H])c1c(-c2[nH]c3cc(F)ccc3c2C([2H])([2H])[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)CC(=O)[C@H](C)NC([2H])([2H])[2H])[nH]c2cc(F)ccc12.

What is the InChIKey of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate?

The InChIKey is GSLXTLKOXGSXGW-LFKYYJJRSA-N. The full InChI is InChI=1S/2C48H62F2N6O8/c2*1-9-25(4)46(60)54-40(11-3)48(62)56-24-35(64-28(7)58)20-33(56)22-39-37-15-13-31(50)18-42(37)53-45(39)44-38(36-14-12-30(49)17-41(36)52-44)21-32-19-34(63-27(6)57)23-55(32)47(61)29(10-2)16-43(59)26(5)51-8/h2*12-15,17-18,25-26,29,32-35,40,51-53H,9-11,16,19-24H2,1-8H3,(H,54,60)/t2*25-,26+,29-,32+,33+,34+,35+,40+/m11/s1/i2*1D3,8D3,21D2,22D2.

What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate?

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1798.23 g/mol, XLogP of 12.56, 40 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2R)-4,4,4-trideuterio-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-dideuteriomethyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]-dideuteriomethyl]-1-[(2R,5S)-2-ethyl-4-oxo-5-(trideuteriomethylamino)hexanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 158352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158352353 — identifiers, structure, computed properties (public domain)

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