[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone

C141H145F9N28O13 — CID 158686974

IUPAC[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@@H](F)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](O)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@@H](F)C1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C34H35FN6O4.C30H27F2N5O3.C27H30F2N6O2.C27H31FN6O3.C23H22F3N5O/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21;31-22-7-4-8-23(32)28(22)25-10-9-24(34)29(36-25)27(38)13-19-15-35-12-11-26(19)37-16-20(33)14-21(17-37)40-30(39)18-5-2-1-3-6-18;1-15(2)33-27(37)16-3-4-21(29)20(9-16)23-6-5-22(31)26(34-23)25(36)10-17-12-32-8-7-24(17)35-13-18(28)11-19(30)14-35;1-15(2)32-27(37)16-3-4-21(28)20(9-16)23-6-5-22(30)26(33-23)25(36)10-17-12-31-8-7-24(17)34-13-18(29)11-19(35)14-34;24-14-9-15(27)12-31(11-14)20-6-7-29-10-13(20)8-21(32)23-18(28)4-5-19(30-23)22-16(25)2-1-3-17(22)26/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43);1-12,15,20-21H,13-14,16-17,33-34H2;3-9,12,15,18-19H,10-11,13-14,30-31H2,1-2H3,(H,33,37);3-9,12,15,18-19,35H,10-11,13-14,29-30H2,1-2H3,(H,32,37);1-7,10,14-15H,8-9,11-12,27-28H2/t24-,25-;20-,21-;18-,19+;18-,19-;14-,15+/m00101/s1
InChIKeyIFWDBMMHFILRGE-PVDLHOIVSA-N
MW2610.88 g/mol
LogP17.32
Rot. Bonds35

About [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone

[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158686974) has the molecular formula C141H145F9N28O13 and a molecular weight of 2610.88 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID158686974
Molecular FormulaC141H145F9N28O13
Molecular Weight2610.88 g/mol
Exact Mass2609.14
IUPAC Name[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@@H](F)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](O)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@@H](F)C1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C34H35FN6O4.C30H27F2N5O3.C27H30F2N6O2.C27H31FN6O3.C23H22F3N5O/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21;31-22-7-4-8-23(32)28(22)25-10-9-24(34)29(36-25)27(38)13-19-15-35-12-11-26(19)37-16-20(33)14-21(17-37)40-30(39)18-5-2-1-3-6-18;1-15(2)33-27(37)16-3-4-21(29)20(9-16)23-6-5-22(31)26(34-23)25(36)10-17-12-32-8-7-24(17)35-13-18(28)11-19(30)14-35;1-15(2)32-27(37)16-3-4-21(28)20(9-16)23-6-5-22(30)26(33-23)25(36)10-17-12-31-8-7-24(17)34-13-18(29)11-19(35)14-34;24-14-9-15(27)12-31(11-14)20-6-7-29-10-13(20)8-21(32)23-18(28)4-5-19(30-23)22-16(25)2-1-3-17(22)26/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43);1-12,15,20-21H,13-14,16-17,33-34H2;3-9,12,15,18-19H,10-11,13-14,30-31H2,1-2H3,(H,33,37);3-9,12,15,18-19,35H,10-11,13-14,29-30H2,1-2H3,(H,32,37);1-7,10,14-15H,8-9,11-12,27-28H2/t24-,25-;20-,21-;18-,19+;18-,19-;14-,15+/m00101/s1
InChIKeyIFWDBMMHFILRGE-PVDLHOIVSA-N
XLogP17.32
TPSA650.78 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002610.88
LogP ≤ 517.32
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

[(3S,5S)-5-amino-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187581
[(3S,5S)-5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187583
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(methylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187681
[5-Amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 77420753
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 90377217
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 90377228
2-[(3R,6S)-3-amino-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propan-2-ol;2-[(3S,6S)-3-amino-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propan-2-ol;N-methyl-2-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide;N-methyl-2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide;(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-2-pyridin-2-ylethyl)-6-phenylpiperidine-3-carboxamide
CID 123528465
[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate
CID 126673674
[(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 145468544
[5-Amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 148242715
benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;1-(3-methylphenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;[(1S)-1-phenylbutyl] N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;1-[2-(trifluoromethyl)phenyl]ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 157545308
[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate
CID 158010761

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone (CID 158686974) is [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@@H](F)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](O)C3)n2)c1.CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@@H](F)C1.Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is IFWDBMMHFILRGE-PVDLHOIVSA-N. The full InChI is InChI=1S/C34H35FN6O4.C30H27F2N5O3.C27H30F2N6O2.C27H31FN6O3.C23H22F3N5O/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21;31-22-7-4-8-23(32)28(22)25-10-9-24(34)29(36-25)27(38)13-19-15-35-12-11-26(19)37-16-20(33)14-21(17-37)40-30(39)18-5-2-1-3-6-18;1-15(2)33-27(37)16-3-4-21(29)20(9-16)23-6-5-22(31)26(34-23)25(36)10-17-12-32-8-7-24(17)35-13-18(28)11-19(30)14-35;1-15(2)32-27(37)16-3-4-21(28)20(9-16)23-6-5-22(30)26(33-23)25(36)10-17-12-31-8-7-24(17)34-13-18(29)11-19(35)14-34;24-14-9-15(27)12-31(11-14)20-6-7-29-10-13(20)8-21(32)23-18(28)4-5-19(30-23)22-16(25)2-1-3-17(22)26/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43);1-12,15,20-21H,13-14,16-17,33-34H2;3-9,12,15,18-19H,10-11,13-14,30-31H2,1-2H3,(H,33,37);3-9,12,15,18-19,35H,10-11,13-14,29-30H2,1-2H3,(H,32,37);1-7,10,14-15H,8-9,11-12,27-28H2/t24-,25-;20-,21-;18-,19+;18-,19-;14-,15+/m00101/s1.
What are the key properties of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 2610.88 g/mol, XLogP of 17.32, 35 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).