tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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)

C151H177Cl2F4N23O21S4 — CID 167551925

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 167551925) has the molecular formula C151H177Cl2F4N23O21S4 and a molecular weight of 2925.38 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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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: 167551925
• Molecular Formula: C151H177Cl2F4N23O21S4
• Molecular Weight: 2925.38 g/mol
• Exact Mass: 2922.17
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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)(C)OC(=O)N1C[C@@H](CCC(Cc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4ccccn4)n3)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
• InChI: InChI=1S/C40H48ClFN6O6S.2C35H39FN6O4S.C25H36N4O4S.C16H15ClFNO3/c1-25(2)24-53-29-20-27(19-28(42)21-29)31-17-15-30(36(41)45-31)37(49)47-55(51,52)35-13-10-12-34(46-35)44-33(32-11-8-9-18-43-32)16-14-26-22-40(6,7)48(23-26)38(50)54-39(3,4)5;2*1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43;1-24(2,3)33-23(30)29-17-18(16-25(29,4)5)12-13-19(21-10-6-7-14-27-21)15-20-9-8-11-22(28-20)34(26,31)32;1-9(2)8-22-12-6-10(5-11(18)7-12)14-4-3-13(16(20)21)15(17)19-14/h8-13,15,17-21,25-26,33H,14,16,22-24H2,1-7H3,(H,44,46)(H,47,49);2*5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43);6-11,14,18-19H,12-13,15-17H2,1-5H3,(H2,26,31,32);3-7,9H,8H2,1-2H3,(H,20,21)/t26-,33?;2*23-,30?;18-,19?;/m0000./s1
• InChIKey: CNCJDNVJWUEKTO-KLWSULGTSA-N
• XLogP: 29.76
• TPSA: 580.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2925.38
LogP ≤ 5	29.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 167551925) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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)(C)OC(=O)N1C[C@@H](CCC(Cc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4ccccn4)n3)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(Cl)n2)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 CNCJDNVJWUEKTO-KLWSULGTSA-N. The full InChI is InChI=1S/C40H48ClFN6O6S.2C35H39FN6O4S.C25H36N4O4S.C16H15ClFNO3/c1-25(2)24-53-29-20-27(19-28(42)21-29)31-17-15-30(36(41)45-31)37(49)47-55(51,52)35-13-10-12-34(46-35)44-33(32-11-8-9-18-43-32)16-14-26-22-40(6,7)48(23-26)38(50)54-39(3,4)5;2*1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43;1-24(2,3)33-23(30)29-17-18(16-25(29,4)5)12-13-19(21-10-6-7-14-27-21)15-20-9-8-11-22(28-20)34(26,31)32;1-9(2)8-22-12-6-10(5-11(18)7-12)14-4-3-13(16(20)21)15(17)19-14/h8-13,15,17-21,25-26,33H,14,16,22-24H2,1-7H3,(H,44,46)(H,47,49);2*5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43);6-11,14,18-19H,12-13,15-17H2,1-5H3,(H2,26,31,32);3-7,9H,8H2,1-2H3,(H,20,21)/t26-,33?;2*23-,30?;18-,19?;/m0000./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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 2925.38 g/mol, XLogP of 29.76, 35 rotatable bonds, 8 hydrogen bond donors, and 37 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]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;bis((14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 167551925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).