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

C38H58FN5O6S — CID 175553690

IUPACtert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)CC1(C)C
InChIInChI=1S/C38H58FN5O6S/c1-34(2,3)28-19-17-25(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(26-20-21-49-38(11,12)37(26,9)10)18-16-24-22-36(7,8)44(23-24)33(46)50-35(4,5)6/h13-15,17,19,24,26-27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45)/t24-,26?,27?/m0/s1
InChIKeyDKTLRXASOCSRMS-NNTRXQOJSA-N
MW731.98 g/mol
LogP7.47
Rot. Bonds9

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

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 175553690) has the molecular formula C38H58FN5O6S and a molecular weight of 731.98 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID175553690
Molecular FormulaC38H58FN5O6S
Molecular Weight731.98 g/mol
Exact Mass731.41
IUPAC Nametert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)CC1(C)C
InChIInChI=1S/C38H58FN5O6S/c1-34(2,3)28-19-17-25(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(26-20-21-49-38(11,12)37(26,9)10)18-16-24-22-36(7,8)44(23-24)33(46)50-35(4,5)6/h13-15,17,19,24,26-27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45)/t24-,26?,27?/m0/s1
InChIKeyDKTLRXASOCSRMS-NNTRXQOJSA-N
XLogP7.47
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 175553690) is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is DKTLRXASOCSRMS-NNTRXQOJSA-N. The full InChI is InChI=1S/C38H58FN5O6S/c1-34(2,3)28-19-17-25(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(26-20-21-49-38(11,12)37(26,9)10)18-16-24-22-36(7,8)44(23-24)33(46)50-35(4,5)6/h13-15,17,19,24,26-27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45)/t24-,26?,27?/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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 731.98 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-(2,2,3,3-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175553690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).