1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C66H87F3N6O8S — CID 158358262

About 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 158358262) has the molecular formula C66H87F3N6O8S and a molecular weight of 1181.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 158358262
• Molecular Formula: C66H87F3N6O8S
• Molecular Weight: 1181.52 g/mol
• Exact Mass: 1180.63
• IUPAC Name: 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C66H87F3N6O8S/c1-41-32-49-48-23-19-18-22-45(48)33-50(49)57(75(41)39-66(9,10)69)56-51(67)34-46(35-52(56)68)81-31-20-16-14-12-11-13-15-17-25-55(76)72-59(64(3,4)5)61(78)74-38-47(82-62(79)53-24-21-30-73(53)63(80)83-65(6,7)8)36-54(74)60(77)70-37-43-26-28-44(29-27-43)58-42(2)71-40-84-58/h18-19,22-23,26-29,34-35,40-41,47,53-54,57,59H,11-17,20-21,24-25,30-33,36-39H2,1-10H3,(H,70,77)(H,72,76)/t41-,47-,53+,54+,57+,59-/m1/s1
• InChIKey: GTDMACRWUWXFLA-WIVZEGQUSA-N
• XLogP: 12.94
• TPSA: 159.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.52
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 158358262) is 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)C(C)(C)C)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is GTDMACRWUWXFLA-WIVZEGQUSA-N. The full InChI is InChI=1S/C66H87F3N6O8S/c1-41-32-49-48-23-19-18-22-45(48)33-50(49)57(75(41)39-66(9,10)69)56-51(67)34-46(35-52(56)68)81-31-20-16-14-12-11-13-15-17-25-55(76)72-59(64(3,4)5)61(78)74-38-47(82-62(79)53-24-21-30-73(53)63(80)83-65(6,7)8)36-54(74)60(77)70-37-43-26-28-44(29-27-43)58-42(2)71-40-84-58/h18-19,22-23,26-29,34-35,40-41,47,53-54,57,59H,11-17,20-21,24-25,30-33,36-39H2,1-10H3,(H,70,77)(H,72,76)/t41-,47-,53+,54+,57+,59-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1181.52 g/mol, XLogP of 12.94, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[(3R,5S)-1-[(2S)-2-[11-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).