tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C41H50F2N6O5S — CID 156639469

IUPACtert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Cc4ccccc4)c(F)nc3F)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C
InChIInChI=1S/C41H50F2N6O5S/c1-39(2,3)29-19-20-44-32(23-29)31(18-17-27-24-41(7,8)49(25-27)38(51)54-40(4,5)6)45-33-15-12-16-34(46-33)55(52,53)48-37(50)30-22-28(35(42)47-36(30)43)21-26-13-10-9-11-14-26/h9-16,19-20,22-23,27,31H,17-18,21,24-25H2,1-8H3,(H,45,46)(H,48,50)/t27-,31?/m0/s1
InChIKeyAUZXVVLOOZQTQF-LMUZMDBKSA-N
MW776.95 g/mol
LogP8.13
Rot. Bonds11

About tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 156639469) has the molecular formula C41H50F2N6O5S and a molecular weight of 776.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID156639469
Molecular FormulaC41H50F2N6O5S
Molecular Weight776.95 g/mol
Exact Mass776.35
IUPAC Nametert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Cc4ccccc4)c(F)nc3F)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C
InChIInChI=1S/C41H50F2N6O5S/c1-39(2,3)29-19-20-44-32(23-29)31(18-17-27-24-41(7,8)49(25-27)38(51)54-40(4,5)6)45-33-15-12-16-34(46-33)55(52,53)48-37(50)30-22-28(35(42)47-36(30)43)21-26-13-10-9-11-14-26/h9-16,19-20,22-23,27,31H,17-18,21,24-25H2,1-8H3,(H,45,46)(H,48,50)/t27-,31?/m0/s1
InChIKeyAUZXVVLOOZQTQF-LMUZMDBKSA-N
XLogP8.13
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 58.13
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-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 156639469) is tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Cc4ccccc4)c(F)nc3F)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is AUZXVVLOOZQTQF-LMUZMDBKSA-N. The full InChI is InChI=1S/C41H50F2N6O5S/c1-39(2,3)29-19-20-44-32(23-29)31(18-17-27-24-41(7,8)49(25-27)38(51)54-40(4,5)6)45-33-15-12-16-34(46-33)55(52,53)48-37(50)30-22-28(35(42)47-36(30)43)21-26-13-10-9-11-14-26/h9-16,19-20,22-23,27,31H,17-18,21,24-25H2,1-8H3,(H,45,46)(H,48,50)/t27-,31?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 776.95 g/mol, XLogP of 8.13, 11 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-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156639469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).