Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide

C₉₅H₁₂₁F₁₂N₁₅O₁₂ — CID 160804704

About Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide

Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 160804704) has the molecular formula C₉₅H₁₂₁F₁₂N₁₅O₁₂ and a molecular weight of 1893.08 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 160804704
• Molecular Formula: C₉₅H₁₂₁F₁₂N₁₅O₁₂
• Molecular Weight: 1893.08 g/mol
• Exact Mass: 1891.91
• IUPAC Name: tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CCC(CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.CCC(CC(=O)[C@H](C)NC)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C52H68F6N8O8.C43H53F6N7O4/c1-13-30(19-41(67)28(3)62(11)47(71)73-49(5,6)7)45(69)65-26-51(55,56)23-33(65)22-36-35-17-15-31(53)20-38(35)59-42(36)43-60-39-21-32(54)16-18-40(39)64(43)25-34-24-52(57,58)27-66(34)46(70)37(14-2)61-44(68)29(4)63(12)48(72)74-50(8,9)10;1-7-23(4)39(58)53-32(9-3)41(60)56-22-43(48,49)19-29(56)20-54-35-13-11-27(45)16-34(35)52-38(54)37-31(30-12-10-26(44)15-33(30)51-37)17-28-18-42(46,47)21-55(28)40(59)25(8-2)14-36(57)24(5)50-6/h15-18,20-21,28-30,33-34,37,59H,13-14,19,22-27H2,1-12H3,(H,61,68);10-13,15-16,23-25,28-29,32,50-51H,7-9,14,17-22H2,1-6H3,(H,53,58)/t28-,29-,30?,33+,34-,37-;23-,24+,25?,28-,29+,32+/m01/s1
• InChIKey: SDNNWENNBXWRFO-QGWHOVQUSA-N
• XLogP: 15.88
• TPSA: 311.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.08
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (CID 160804704) is tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is CCC(CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.CCC(CC(=O)[C@H](C)NC)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12.

What is the InChIKey of Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is SDNNWENNBXWRFO-QGWHOVQUSA-N. The full InChI is InChI=1S/C52H68F6N8O8.C43H53F6N7O4/c1-13-30(19-41(67)28(3)62(11)47(71)73-49(5,6)7)45(69)65-26-51(55,56)23-33(65)22-36-35-17-15-31(53)20-38(35)59-42(36)43-60-39-21-32(54)16-18-40(39)64(43)25-34-24-52(57,58)27-66(34)46(70)37(14-2)61-44(68)29(4)63(12)48(72)74-50(8,9)10;1-7-23(4)39(58)53-32(9-3)41(60)56-22-43(48,49)19-29(56)20-54-35-13-11-27(45)16-34(35)52-38(54)37-31(30-12-10-26(44)15-33(30)51-37)17-28-18-42(46,47)21-55(28)40(59)25(8-2)14-36(57)24(5)50-6/h15-18,20-21,28-30,33-34,37,59H,13-14,19,22-27H2,1-12H3,(H,61,68);10-13,15-16,23-25,28-29,32,50-51H,7-9,14,17-22H2,1-6H3,(H,53,58)/t28-,29-,30?,33+,34-,37-;23-,24+,25?,28-,29+,32+/m01/s1.

What are the key properties of Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide?

Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 1893.08 g/mol, XLogP of 15.88, 32 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 160804704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160804704 — identifiers, structure, computed properties (public domain)

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