[5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate

C₄₆H₆₀F₂N₈O₈ — CID 87180056

About [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate

[5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate (PubChem CID 87180056) has the molecular formula C₄₆H₆₀F₂N₈O₈ and a molecular weight of 895.05 g/mol. Its IUPAC name is [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 87180056
• Molecular Formula: C₄₆H₆₀F₂N₈O₈
• Molecular Weight: 895.05 g/mol
• Exact Mass: 894.48
• IUPAC Name: [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate
• SMILES: [2H]c1cc(F)cc2c1c(CC1CC(OC(C)=O)CN1C(=O)C(CC)NC(=O)C(C)NC)c(-c1[nH]c3cc(F)ccc3c1C(C(=O)C(CC)NC(=O)C(C)NC)C1([2H])CC(OC(C)=O)CN1[2H])n2[2H]
• InChI: InChI=1S/C46H60F2N8O8/c1-9-34(54-44(60)22(3)49-7)43(59)40(38-19-29(20-51-38)63-24(5)57)39-32-14-12-27(48)16-37(32)53-42(39)41-33(31-13-11-26(47)15-36(31)52-41)18-28-17-30(64-25(6)58)21-56(28)46(62)35(10-2)55-45(61)23(4)50-8/h11-16,22-23,28-30,34-35,38,40,49-53H,9-10,17-21H2,1-8H3,(H,54,60)(H,55,61)/i13D,38D/hD2
• InChIKey: QYXKZKSTPDBCRB-GHTJSVETSA-N
• XLogP: 3.62
• TPSA: 215.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate (CID 87180056) is [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate is [2H]c1cc(F)cc2c1c(CC1CC(OC(C)=O)CN1C(=O)C(CC)NC(=O)C(C)NC)c(-c1[nH]c3cc(F)ccc3c1C(C(=O)C(CC)NC(=O)C(C)NC)C1([2H])CC(OC(C)=O)CN1[2H])n2[2H].

What is the InChIKey of [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate?

The InChIKey is QYXKZKSTPDBCRB-GHTJSVETSA-N. The full InChI is InChI=1S/C46H60F2N8O8/c1-9-34(54-44(60)22(3)49-7)43(59)40(38-19-29(20-51-38)63-24(5)57)39-32-14-12-27(48)16-37(32)53-42(39)41-33(31-13-11-26(47)15-36(31)52-41)18-28-17-30(64-25(6)58)21-56(28)46(62)35(10-2)55-45(61)23(4)50-8/h11-16,22-23,28-30,34-35,38,40,49-53H,9-10,17-21H2,1-8H3,(H,54,60)(H,55,61)/i13D,38D/hD2.

What are the key properties of [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate?

[5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 895.05 g/mol, XLogP of 3.62, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[3-[1-(4-acetyloxy-1,2-dideuteriopyrrolidin-2-yl)-3-[2-(methylamino)propanoylamino]-2-oxopentyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 87180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87180056 — identifiers, structure, computed properties (public domain)

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