bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C92H114Br3FN18O11S3 — CID 167665716

About bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167665716) has the molecular formula C92H114Br3FN18O11S3 and a molecular weight of 2002.95 g/mol. Its IUPAC name is bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 167665716
• Molecular Formula: C92H114Br3FN18O11S3
• Molecular Weight: 2002.95 g/mol
• Exact Mass: 1998.56
• IUPAC Name: bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(Br)ccn2)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Br)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Br)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/C34H44BrFN6O5S.2C29H35BrN6O3S/c1-32(2,3)26-15-13-23(29(36)39-26)30(43)41-48(45,46)28-11-9-10-27(40-28)38-24(25-18-22(35)16-17-37-25)14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6;2*1-28(2,3)23-12-10-20-26(33-23)36-17-18(16-29(36,4)5)9-11-21(22-15-19(30)13-14-31-22)32-24-7-6-8-25(34-24)40(38,39)35-27(20)37/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);2*6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37)/t21-,24?;2*18-,21?/m000/s1
• InChIKey: SPMPJWDKIKYOBQ-GQSPCVKOSA-N
• XLogP: 18.36
• TPSA: 377.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.95
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167665716) is bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(Br)ccn2)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Br)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Br)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is SPMPJWDKIKYOBQ-GQSPCVKOSA-N. The full InChI is InChI=1S/C34H44BrFN6O5S.2C29H35BrN6O3S/c1-32(2,3)26-15-13-23(29(36)39-26)30(43)41-48(45,46)28-11-9-10-27(40-28)38-24(25-18-22(35)16-17-37-25)14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6;2*1-28(2,3)23-12-10-20-26(33-23)36-17-18(16-29(36,4)5)9-11-21(22-15-19(30)13-14-31-22)32-24-7-6-8-25(34-24)40(38,39)35-27(20)37/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);2*6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37)/t21-,24?;2*18-,21?/m000/s1.

What are the key properties of bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 2002.95 g/mol, XLogP of 18.36, 11 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis((14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-(4-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167665716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).