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

C64H98Cl2N10O11S2 — CID 167616123

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

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate (PubChem CID 167616123) has the molecular formula C64H98Cl2N10O11S2 and a molecular weight of 1318.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate
• PubChem CID: 167616123
• Molecular Formula: C64H98Cl2N10O11S2
• Molecular Weight: 1318.59 g/mol
• Exact Mass: 1316.62
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1
• InChI: InChI=1S/C32H48ClN5O5S.C22H38N4O4S.C10H12ClNO2/c1-20(2)23(16-14-21-18-32(9,10)38(19-21)29(40)43-31(6,7)8)34-25-12-11-13-26(36-25)44(41,42)37-28(39)22-15-17-24(30(3,4)5)35-27(22)33;1-15(2)17(24-18-9-8-10-19(25-18)31(23,28)29)12-11-16-13-22(6,7)26(14-16)20(27)30-21(3,4)5;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h11-13,15,17,20-21,23H,14,16,18-19H2,1-10H3,(H,34,36)(H,37,39);8-10,15-17H,11-14H2,1-7H3,(H,24,25)(H2,23,28,29);4-5H,1-3H3,(H,13,14)/t21-,23?;16-,17?;/m00./s1
• InChIKey: LTLWAVYFUJVKMN-NNTZTKIESA-N
• XLogP: 13.51
• TPSA: 295.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.59
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate (CID 167616123) is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]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]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate is CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2Cl)n1.CC(C)C(CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(N)(=O)=O)n1.

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

The InChIKey is LTLWAVYFUJVKMN-NNTZTKIESA-N. The full InChI is InChI=1S/C32H48ClN5O5S.C22H38N4O4S.C10H12ClNO2/c1-20(2)23(16-14-21-18-32(9,10)38(19-21)29(40)43-31(6,7)8)34-25-12-11-13-26(36-25)44(41,42)37-28(39)22-15-17-24(30(3,4)5)35-27(22)33;1-15(2)17(24-18-9-8-10-19(25-18)31(23,28)29)12-11-16-13-22(6,7)26(14-16)20(27)30-21(3,4)5;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h11-13,15,17,20-21,23H,14,16,18-19H2,1-10H3,(H,34,36)(H,37,39);8-10,15-17H,11-14H2,1-7H3,(H,24,25)(H2,23,28,29);4-5H,1-3H3,(H,13,14)/t21-,23?;16-,17?;/m00./s1.

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

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate has a molecular weight of 1318.59 g/mol, XLogP of 13.51, 17 rotatable bonds, 5 hydrogen bond donors, and 16 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]-4-methylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[4-methyl-3-[(6-sulfamoyl-2-pyridinyl)amino]pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167616123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).