tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate

C38H55FN5O5S+ — CID 165372645

About tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 165372645) has the molecular formula C38H55FN5O5S+ and a molecular weight of 712.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 165372645
• Molecular Formula: C38H55FN5O5S+
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.39
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2[CH+]C2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C
• InChI: InChI=1S/C38H54FN5O5S/c1-36(2,3)30-21-20-29(33(39)41-30)34(45)43-50(47,48)32-11-9-10-31(42-32)40-27(18-19-28(25-13-14-25)26-15-16-26)17-12-24-22-38(7,8)44(23-24)35(46)49-37(4,5)6/h9-11,13,20-21,24-28H,12,14-19,22-23H2,1-8H3,(H-,40,42,43,45)/p+1/t24-,25?,27?,28?/m0/s1
• InChIKey: HWKAJYSDOUUJKM-KVAVGHRGSA-O
• XLogP: 7.66
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 165372645) is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(CCC(C2[CH+]C2)C2CC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is HWKAJYSDOUUJKM-KVAVGHRGSA-O. The full InChI is InChI=1S/C38H54FN5O5S/c1-36(2,3)30-21-20-29(33(39)41-30)34(45)43-50(47,48)32-11-9-10-31(42-32)40-27(18-19-28(25-13-14-25)26-15-16-26)17-12-24-22-38(7,8)44(23-24)35(46)49-37(4,5)6/h9-11,13,20-21,24-28H,12,14-19,22-23H2,1-8H3,(H-,40,42,43,45)/p+1/t24-,25?,27?,28?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 712.95 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).