tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid

C78H100Cl2N12O11S2 — CID 167564357

About tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid

tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid (PubChem CID 167564357) has the molecular formula C78H100Cl2N12O11S2 and a molecular weight of 1516.77 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid
• PubChem CID: 167564357
• Molecular Formula: C78H100Cl2N12O11S2
• Molecular Weight: 1516.77 g/mol
• Exact Mass: 1514.65
• IUPAC Name: tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)O)c(Cl)nc12
• InChI: InChI=1S/C39H49ClN6O5S.C28H43N5O4S.C11H8ClNO2/c1-24-12-10-13-26-20-28(34(40)44-33(24)26)35(47)45-52(49,50)32-15-11-14-31(43-32)42-29(30-21-27(18-19-41-30)37(2,3)4)17-16-25-22-39(8,9)46(23-25)36(48)51-38(5,6)7;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;1-6-3-2-4-7-5-8(11(14)15)10(12)13-9(6)7/h10-15,18-21,25,29H,16-17,22-23H2,1-9H3,(H,42,43)(H,45,47);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);2-5H,1H3,(H,14,15)/t25-,29?;19-,21?;/m00./s1
• InChIKey: FBUURCSELFOPIG-PJWLJICNSA-N
• XLogP: 16.66
• TPSA: 321.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.77
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid?

The IUPAC name of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid (CID 167564357) is tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid.

What is the SMILES notation for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid?

The canonical SMILES for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)O)c(Cl)nc12.

What is the InChIKey of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid?

The InChIKey is FBUURCSELFOPIG-PJWLJICNSA-N. The full InChI is InChI=1S/C39H49ClN6O5S.C28H43N5O4S.C11H8ClNO2/c1-24-12-10-13-26-20-28(34(40)44-33(24)26)35(47)45-52(49,50)32-15-11-14-31(43-32)42-29(30-21-27(18-19-41-30)37(2,3)4)17-16-25-22-39(8,9)46(23-25)36(48)51-38(5,6)7;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;1-6-3-2-4-7-5-8(11(14)15)10(12)13-9(6)7/h10-15,18-21,25,29H,16-17,22-23H2,1-9H3,(H,42,43)(H,45,47);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);2-5H,1H3,(H,14,15)/t25-,29?;19-,21?;/m00./s1.

What are the key properties of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid?

tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid has a molecular weight of 1516.77 g/mol, XLogP of 16.66, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-8-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 167564357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).