tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

C82H119Cl2N15O14S3 — CID 167629217

About tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 167629217) has the molecular formula C82H119Cl2N15O14S3 and a molecular weight of 1706.05 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
• PubChem CID: 167629217
• Molecular Formula: C82H119Cl2N15O14S3
• Molecular Weight: 1706.05 g/mol
• Exact Mass: 1703.76
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCCNc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/C29H42ClN5O5S.C24H33N5O3S.C19H32N4O4S.C10H12ClNO2/c1-27(2,3)21-15-14-20(24(30)32-21)25(36)34-41(38,39)23-13-9-12-22(33-23)31-16-10-11-19-17-29(7,8)35(18-19)26(37)40-28(4,5)6;1-23(2,3)18-12-11-17-21(26-18)29-15-16(14-24(29,4)5)8-7-13-25-19-9-6-10-20(27-19)33(31,32)28-22(17)30;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9,12-15,19H,10-11,16-18H2,1-8H3,(H,31,33)(H,34,36);6,9-12,16H,7-8,13-15H2,1-5H3,(H,25,27)(H,28,30);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26);4-5H,1-3H3,(H,13,14)/t19-;16-;14-;/m000./s1
• InChIKey: NNWOZSYDMISPEU-OAKHQQHCSA-N
• XLogP: 15.16
• TPSA: 399.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.05
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (CID 167629217) is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCCNc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?

The InChIKey is NNWOZSYDMISPEU-OAKHQQHCSA-N. The full InChI is InChI=1S/C29H42ClN5O5S.C24H33N5O3S.C19H32N4O4S.C10H12ClNO2/c1-27(2,3)21-15-14-20(24(30)32-21)25(36)34-41(38,39)23-13-9-12-22(33-23)31-16-10-11-19-17-29(7,8)35(18-19)26(37)40-28(4,5)6;1-23(2,3)18-12-11-17-21(26-18)29-15-16(14-24(29,4)5)8-7-13-25-19-9-6-10-20(27-19)33(31,32)28-22(17)30;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9,12-15,19H,10-11,16-18H2,1-8H3,(H,31,33)(H,34,36);6,9-12,16H,7-8,13-15H2,1-5H3,(H,25,27)(H,28,30);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26);4-5H,1-3H3,(H,13,14)/t19-;16-;14-;/m000./s1.

What are the key properties of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 1706.05 g/mol, XLogP of 15.16, 15 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;(14S)-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)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167629217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).