tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C65H81ClF2N10O10S2 — CID 158698177

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 158698177) has the molecular formula C65H81ClF2N10O10S2 and a molecular weight of 1300.01 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 158698177
• Molecular Formula: C65H81ClF2N10O10S2
• Molecular Weight: 1300.01 g/mol
• Exact Mass: 1298.52
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
• InChI: InChI=1S/C35H45ClFN5O6S.C30H36FN5O4S/c1-22(2)21-47-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-49(45,46)30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)48-34(3,4)5;1-19(2)18-40-23-14-21(13-22(31)15-23)25-11-10-24-28(33-25)36-17-20(16-30(36,3)4)7-6-12-32-26-8-5-9-27(34-26)41(38,39)35-29(24)37/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43);5,8-11,13-15,19-20H,6-7,12,16-18H2,1-4H3,(H,32,34)(H,35,37)/t23-;20-/m00/s1
• InChIKey: IHEYZNMQAGZDNH-LZZBODFTSA-N
• XLogP: 12.56
• TPSA: 253.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.01
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 158698177) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.

What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is IHEYZNMQAGZDNH-LZZBODFTSA-N. The full InChI is InChI=1S/C35H45ClFN5O6S.C30H36FN5O4S/c1-22(2)21-47-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-49(45,46)30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)48-34(3,4)5;1-19(2)18-40-23-14-21(13-22(31)15-23)25-11-10-24-28(33-25)36-17-20(16-30(36,3)4)7-6-12-32-26-8-5-9-27(34-26)41(38,39)35-29(24)37/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43);5,8-11,13-15,19-20H,6-7,12,16-18H2,1-4H3,(H,32,34)(H,35,37)/t23-;20-/m00/s1.

What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1300.01 g/mol, XLogP of 12.56, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 158698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).