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

C114H176F3N15O19S3 — CID 167646695

IUPACbis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1
InChIInChI=1S/2C38H58FN5O6S.C28H48N4O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;1-25(2,3)36-24(33)32-18-19(15-26(32,4)5)13-14-21(20-16-27(6,7)37-28(8,9)17-20)30-22-11-10-12-23(31-22)38(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);10-12,19-21H,13-18H2,1-9H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,21?;/m000./s1
InChIKeyPZANPNIJSUBSHK-MKQCLIPCSA-N
MW2213.94 g/mol
LogP22.75
Rot. Bonds26

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

bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167646695) has the molecular formula C114H176F3N15O19S3 and a molecular weight of 2213.94 g/mol. Its IUPAC name is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Namebis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
PubChem CID167646695
Molecular FormulaC114H176F3N15O19S3
Molecular Weight2213.94 g/mol
Exact Mass2212.24
IUPAC Namebis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1
InChIInChI=1S/2C38H58FN5O6S.C28H48N4O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;1-25(2,3)36-24(33)32-18-19(15-26(32,4)5)13-14-21(20-16-27(6,7)37-28(8,9)17-20)30-22-11-10-12-23(31-22)38(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);10-12,19-21H,13-18H2,1-9H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,21?;/m000./s1
InChIKeyPZANPNIJSUBSHK-MKQCLIPCSA-N
XLogP22.75
TPSA453.68 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002213.94
LogP ≤ 522.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167646695) is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.
What is the InChIKey of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The InChIKey is PZANPNIJSUBSHK-MKQCLIPCSA-N. The full InChI is InChI=1S/2C38H58FN5O6S.C28H48N4O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;1-25(2,3)36-24(33)32-18-19(15-26(32,4)5)13-14-21(20-16-27(6,7)37-28(8,9)17-20)30-22-11-10-12-23(31-22)38(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);10-12,19-21H,13-18H2,1-9H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,21?;/m000./s1.
What are the key properties of bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 2213.94 g/mol, XLogP of 22.75, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167646695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).