bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

C185H279F3N20O27S5 — CID 167588576

About bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167588576) has the molecular formula C185H279F3N20O27S5 and a molecular weight of 3432.71 g/mol. Its IUPAC name is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• PubChem CID: 167588576
• Molecular Formula: C185H279F3N20O27S5
• Molecular Weight: 3432.71 g/mol
• Exact Mass: 3429.96
• IUPAC Name: bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)c2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)CC(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)CS(=O)(=O)c4cccc(c4)N2)C(C)(C)C3)CC(C)(C)O1.CC1(C)CC(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)CS(=O)(=O)c4cccc(c4)N2)C(C)(C)C3)CC(C)(C)O1
• InChI: InChI=1S/2C38H58FN5O6S.2C35H51N3O4S.C29H49N3O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;2*1-32(2,3)30-16-14-27-29(39)22-43(40,41)26-12-10-11-25(17-26)36-28(24-19-34(6,7)42-35(8,9)20-24)15-13-23-18-33(4,5)38(21-23)31(27)37-30;1-26(2,3)36-25(33)32-19-20(16-27(32,4)5)13-14-24(21-17-28(6,7)37-29(8,9)18-21)31-22-11-10-12-23(15-22)38(30,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);2*10-12,14,16-17,23-24,28,36H,13,15,18-22H2,1-9H3;10-12,15,20-21,24,31H,13-14,16-19H2,1-9H3,(H2,30,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;2*23-,28?;20-,24?;/m00000./s1
• InChIKey: ICWPTLALIWENPZ-QTBCBSRKSA-N
• XLogP: 37.75
• TPSA: 617.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3432.71
LogP ≤ 5	37.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167588576) is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The canonical SMILES for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)c2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)CC(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)CS(=O)(=O)c4cccc(c4)N2)C(C)(C)C3)CC(C)(C)O1.CC1(C)CC(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)CS(=O)(=O)c4cccc(c4)N2)C(C)(C)C3)CC(C)(C)O1.

What is the InChIKey of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

The InChIKey is ICWPTLALIWENPZ-QTBCBSRKSA-N. The full InChI is InChI=1S/2C38H58FN5O6S.2C35H51N3O4S.C29H49N3O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;2*1-32(2,3)30-16-14-27-29(39)22-43(40,41)26-12-10-11-25(17-26)36-28(24-19-34(6,7)42-35(8,9)20-24)15-13-23-18-33(4,5)38(21-23)31(27)37-30;1-26(2,3)36-25(33)32-19-20(16-27(32,4)5)13-14-24(21-17-28(6,7)37-29(8,9)18-21)31-22-11-10-12-23(15-22)38(30,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);2*10-12,14,16-17,23-24,28,36H,13,15,18-22H2,1-9H3;10-12,15,20-21,24,31H,13-14,16-19H2,1-9H3,(H2,30,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;2*23-,28?;20-,24?;/m00000./s1.

What are the key properties of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?

bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 3432.71 g/mol, XLogP of 37.75, 28 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);bis((14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2,2,6,6-tetramethyloxan-4-yl)-2λ6-thia-9,11,18-triazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one);tert-butyl (4S)-2,2-dimethyl-4-[3-(3-sulfamoylanilino)-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167588576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).