tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid

C60H82Cl2N10O13S2 — CID 161114390

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid (PubChem CID 161114390) has the molecular formula C60H82Cl2N10O13S2 and a molecular weight of 1286.41 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid
• PubChem CID: 161114390
• Molecular Formula: C60H82Cl2N10O13S2
• Molecular Weight: 1286.41 g/mol
• Exact Mass: 1284.49
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(C2=CCCCO2)nc1Cl
• InChI: InChI=1S/C30H40ClN5O6S.C19H32N4O4S.C11H10ClNO3/c1-29(2,3)42-28(38)36-19-20(18-30(36,4)5)10-9-16-32-24-12-8-13-25(34-24)43(39,40)35-27(37)21-14-15-22(33-26(21)31)23-11-6-7-17-41-23;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;12-10-7(11(14)15)4-5-8(13-10)9-3-1-2-6-16-9/h8,11-15,20H,6-7,9-10,16-19H2,1-5H3,(H,32,34)(H,35,37);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26);3-5H,1-2,6H2,(H,14,15)/t20-;14-;/m00./s1
• InChIKey: UKCUEKAQHMETBW-KKPMGPPOSA-N
• XLogP: 11.17
• TPSA: 313.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.41
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid (CID 161114390) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid.

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

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(C2=CCCCO2)nc1Cl.

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

The InChIKey is UKCUEKAQHMETBW-KKPMGPPOSA-N. The full InChI is InChI=1S/C30H40ClN5O6S.C19H32N4O4S.C11H10ClNO3/c1-29(2,3)42-28(38)36-19-20(18-30(36,4)5)10-9-16-32-24-12-8-13-25(34-24)43(39,40)35-27(37)21-14-15-22(33-26(21)31)23-11-6-7-17-41-23;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;12-10-7(11(14)15)4-5-8(13-10)9-3-1-2-6-16-9/h8,11-15,20H,6-7,9-10,16-19H2,1-5H3,(H,32,34)(H,35,37);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26);3-5H,1-2,6H2,(H,14,15)/t20-;14-;/m00./s1.

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

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid has a molecular weight of 1286.41 g/mol, XLogP of 11.17, 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-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 161114390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).