tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid

C83H94F3N11O20 — CID 160933360

IUPACtert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)O)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CNC[C@@H]3NC(=O)c3ccncc3)cc2)c1F.O=C(O)c1ccncc1
InChIInChI=1S/C26H32FN3O6.C25H23FN4O5.C17H15FO5.C9H19N3O2.C6H5NO2/c1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16;1-3-23-12-8-9-13(22-2)15(18)14(12)16(19)10-4-6-11(7-5-10)17(20)21;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;8-6(9)5-1-3-7-4-2-5/h7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);2-11,17-18,28,31H,12-13H2,1H3,(H,29,33)(H,30,34);4-9H,3H2,1-2H3,(H,20,21);6-7H,4-5,10-11H2,1-3H3;1-4H,(H,8,9)/t2*17-,18-;;6-,7-;/m00.0./s1
InChIKeySTNZYIOIPCYOAZ-OJEIEHMBSA-N
MW1622.72 g/mol
LogP8.64
Rot. Bonds21

About tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid

tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid (PubChem CID 160933360) has the molecular formula C83H94F3N11O20 and a molecular weight of 1622.72 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
PubChem CID160933360
Molecular FormulaC83H94F3N11O20
Molecular Weight1622.72 g/mol
Exact Mass1621.66
IUPAC Nametert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)O)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CNC[C@@H]3NC(=O)c3ccncc3)cc2)c1F.O=C(O)c1ccncc1
InChIInChI=1S/C26H32FN3O6.C25H23FN4O5.C17H15FO5.C9H19N3O2.C6H5NO2/c1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16;1-3-23-12-8-9-13(22-2)15(18)14(12)16(19)10-4-6-11(7-5-10)17(20)21;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;8-6(9)5-1-3-7-4-2-5/h7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);2-11,17-18,28,31H,12-13H2,1H3,(H,29,33)(H,30,34);4-9H,3H2,1-2H3,(H,20,21);6-7H,4-5,10-11H2,1-3H3;1-4H,(H,8,9)/t2*17-,18-;;6-,7-;/m00.0./s1
InChIKeySTNZYIOIPCYOAZ-OJEIEHMBSA-N
XLogP8.64
TPSA454.44 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.72
LogP ≤ 58.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 162100106
[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122627460
tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122627458
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 142582856
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 142582959
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 122483505
N-[(3R,4R)-4-[[4-(2-fluoro-3-(111C)methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 137321957
tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
CID 12993582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid (CID 160933360) is tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1.CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)O)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CNC[C@@H]3NC(=O)c3ccncc3)cc2)c1F.O=C(O)c1ccncc1.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid?
The InChIKey is STNZYIOIPCYOAZ-OJEIEHMBSA-N. The full InChI is InChI=1S/C26H32FN3O6.C25H23FN4O5.C17H15FO5.C9H19N3O2.C6H5NO2/c1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16;1-3-23-12-8-9-13(22-2)15(18)14(12)16(19)10-4-6-11(7-5-10)17(20)21;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;8-6(9)5-1-3-7-4-2-5/h7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);2-11,17-18,28,31H,12-13H2,1H3,(H,29,33)(H,30,34);4-9H,3H2,1-2H3,(H,20,21);6-7H,4-5,10-11H2,1-3H3;1-4H,(H,8,9)/t2*17-,18-;;6-,7-;/m00.0./s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid?
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid has a molecular weight of 1622.72 g/mol, XLogP of 8.64, 21 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid is sourced from PubChem (CID 160933360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).