[5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate

C48H62F2N6O10 — CID 140890697

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

[5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate (PubChem CID 140890697) has the molecular formula C48H62F2N6O10 and a molecular weight of 925.08 g/mol. Its IUPAC name is [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 140890697
• Molecular Formula: C48H62F2N6O10
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.47
• IUPAC Name: [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate
• SMILES: [2H]c1cc(F)cc2c1c(CC1CC(OC(C)=O)CN1C(=O)C(CC)NC(=O)OC(C)(C)C)c(-c1[nH]c3cc(F)ccc3c1CC1([2H])C([2H])C(OC(C)=O)CN1C(=O)C(CC)NC(=O)OC(C)(C)C)n2[2H]
• InChI: InChI=1S/C48H62F2N6O10/c1-11-37(53-45(61)65-47(5,6)7)43(59)55-23-31(63-25(3)57)19-29(55)21-35-33-15-13-27(49)17-39(33)51-41(35)42-36(34-16-14-28(50)18-40(34)52-42)22-30-20-32(64-26(4)58)24-56(30)44(60)38(12-2)54-46(62)66-48(8,9)10/h13-18,29-32,37-38,51-52H,11-12,19-24H2,1-10H3,(H,53,61)(H,54,62)/i15D,20D,30D/hD
• InChIKey: SFBMYDFXRNWQLC-BRDHJKHZSA-N
• XLogP: 7.35
• TPSA: 201.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate (CID 140890697) is [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate.

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

The canonical SMILES for [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate is [2H]c1cc(F)cc2c1c(CC1CC(OC(C)=O)CN1C(=O)C(CC)NC(=O)OC(C)(C)C)c(-c1[nH]c3cc(F)ccc3c1CC1([2H])C([2H])C(OC(C)=O)CN1C(=O)C(CC)NC(=O)OC(C)(C)C)n2[2H].

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

The InChIKey is SFBMYDFXRNWQLC-BRDHJKHZSA-N. The full InChI is InChI=1S/C48H62F2N6O10/c1-11-37(53-45(61)65-47(5,6)7)43(59)55-23-31(63-25(3)57)19-29(55)21-35-33-15-13-27(49)17-39(33)51-41(35)42-36(34-16-14-28(50)18-40(34)52-42)22-30-20-32(64-26(4)58)24-56(30)44(60)38(12-2)54-46(62)66-48(8,9)10/h13-18,29-32,37-38,51-52H,11-12,19-24H2,1-10H3,(H,53,61)(H,54,62)/i15D,20D,30D/hD.

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

[5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 925.08 g/mol, XLogP of 7.35, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[3-[[4-acetyloxy-2,3-dideuterio-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-1,4-dideuterio-6-fluoroindol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 140890697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).