tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate

C40H58ClN7O6S — CID 156638913

About tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 156638913) has the molecular formula C40H58ClN7O6S and a molecular weight of 800.47 g/mol. Its IUPAC name is tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 156638913
• Molecular Formula: C40H58ClN7O6S
• Molecular Weight: 800.47 g/mol
• Exact Mass: 799.39
• IUPAC Name: tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)CCC(CC[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4CCCC4)n3)nc2Cl)n1
• InChI: InChI=1S/C40H58ClN7O6S/c1-27(2)15-17-30(18-16-29-25-40(6,7)47(26-29)38(50)54-39(3,4)5)42-32-13-10-14-35(43-32)55(51,52)46-37(49)31-19-20-33(44-36(31)41)48-23-21-34(45-48)53-24-22-28-11-8-9-12-28/h10,13-14,19-21,23,27-30H,8-9,11-12,15-18,22,24-26H2,1-7H3,(H,42,43)(H,46,49)/t29-,30?/m1/s1
• InChIKey: MJTVZKPTYSMVNR-IDCGIGBZSA-N
• XLogP: 8.43
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.47
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 156638913) is tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)CCC(CC[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4CCCC4)n3)nc2Cl)n1.

What is the InChIKey of tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is MJTVZKPTYSMVNR-IDCGIGBZSA-N. The full InChI is InChI=1S/C40H58ClN7O6S/c1-27(2)15-17-30(18-16-29-25-40(6,7)47(26-29)38(50)54-39(3,4)5)42-32-13-10-14-35(43-32)55(51,52)46-37(49)31-19-20-33(44-36(31)41)48-23-21-34(45-48)53-24-22-28-11-8-9-12-28/h10,13-14,19-21,23,27-30H,8-9,11-12,15-18,22,24-26H2,1-7H3,(H,42,43)(H,46,49)/t29-,30?/m1/s1.

What are the key properties of tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 800.47 g/mol, XLogP of 8.43, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[3-[[6-[[2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-6-methylheptyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156638913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).