tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C208H208F18N24O24 — CID 158424973

IUPACtert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)C2CCCC2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C38H39F3N4O5.2C37H37F3N4O4.C33H31F3N4O3.C32H33F3N4O3.C31H31F3N4O5/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-37(2,3)48-36(47)44-31(23-9-6-5-7-10-23)14-15-32(44)35(46)43-30(19-22-17-25(38)21-26(39)18-22)33-27(11-8-16-42-33)24-12-13-29(40)28(20-24)34(45)41-4;1-37(2,3)48-36(47)44-21-25(23-9-6-5-7-10-23)19-32(44)35(46)43-31(17-22-15-26(38)20-27(39)16-22)33-28(11-8-14-42-33)24-12-13-30(40)29(18-24)34(45)41-4;1-37-32(41)27-15-22(9-10-28(27)36)26-8-5-11-38-31(26)29(14-21-12-23(34)16-24(35)13-21)40-33(42)30-17-25(18-39-30)43-19-20-6-3-2-4-7-20;1-36-30(40)25-17-21(10-11-26(25)35)24-8-4-12-37-29(24)27(16-19-14-22(33)18-23(34)15-19)38-31(41)28-9-5-13-39(28)32(42)20-6-2-3-7-20;1-31(2,3)43-30(42)38-25(9-10-26(38)39)29(41)37-24(14-17-12-19(32)16-20(33)13-17)27-21(6-5-11-36-27)18-7-8-23(34)22(15-18)28(40)35-4/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);5-13,16-18,20-21,30-32H,14-15,19H2,1-4H3,(H,41,45)(H,43,46);5-16,18,20,25,31-32H,17,19,21H2,1-4H3,(H,41,45)(H,43,46);2-13,15-16,25,29-30,39H,14,17-19H2,1H3,(H,37,41)(H,40,42);4,8,10-12,14-15,17-18,20,27-28H,2-3,5-7,9,13,16H2,1H3,(H,36,40)(H,38,41);5-8,11-13,15-16,24-25H,9-10,14H2,1-4H3,(H,35,40)(H,37,41)/t28-,32+,33+;30-,31+,32-;25-,31-,32-;25-,29+,30+;27-,28?;24-,25-/m100100/s1
InChIKeyHAYACJILYGUMMA-UKBAUFSXSA-N
MW3770.06 g/mol
LogP35.14
Rot. Bonds51

About tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 158424973) has the molecular formula C208H208F18N24O24 and a molecular weight of 3770.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID158424973
Molecular FormulaC208H208F18N24O24
Molecular Weight3770.06 g/mol
Exact Mass3767.55
IUPAC Nametert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)C2CCCC2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C38H39F3N4O5.2C37H37F3N4O4.C33H31F3N4O3.C32H33F3N4O3.C31H31F3N4O5/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-37(2,3)48-36(47)44-31(23-9-6-5-7-10-23)14-15-32(44)35(46)43-30(19-22-17-25(38)21-26(39)18-22)33-27(11-8-16-42-33)24-12-13-29(40)28(20-24)34(45)41-4;1-37(2,3)48-36(47)44-21-25(23-9-6-5-7-10-23)19-32(44)35(46)43-31(17-22-15-26(38)20-27(39)16-22)33-28(11-8-14-42-33)24-12-13-30(40)29(18-24)34(45)41-4;1-37-32(41)27-15-22(9-10-28(27)36)26-8-5-11-38-31(26)29(14-21-12-23(34)16-24(35)13-21)40-33(42)30-17-25(18-39-30)43-19-20-6-3-2-4-7-20;1-36-30(40)25-17-21(10-11-26(25)35)24-8-4-12-37-29(24)27(16-19-14-22(33)18-23(34)15-19)38-31(41)28-9-5-13-39(28)32(42)20-6-2-3-7-20;1-31(2,3)43-30(42)38-25(9-10-26(38)39)29(41)37-24(14-17-12-19(32)16-20(33)13-17)27-21(6-5-11-36-27)18-7-8-23(34)22(15-18)28(40)35-4/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);5-13,16-18,20-21,30-32H,14-15,19H2,1-4H3,(H,41,45)(H,43,46);5-16,18,20,25,31-32H,17,19,21H2,1-4H3,(H,41,45)(H,43,46);2-13,15-16,25,29-30,39H,14,17-19H2,1H3,(H,37,41)(H,40,42);4,8,10-12,14-15,17-18,20,27-28H,2-3,5-7,9,13,16H2,1H3,(H,36,40)(H,38,41);5-8,11-13,15-16,24-25H,9-10,14H2,1-4H3,(H,35,40)(H,37,41)/t28-,32+,33+;30-,31+,32-;25-,31-,32-;25-,29+,30+;27-,28?;24-,25-/m100100/s1
InChIKeyHAYACJILYGUMMA-UKBAUFSXSA-N
XLogP35.14
TPSA612.57 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003770.06
LogP ≤ 535.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 158424973) is tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)C2CCCC2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is HAYACJILYGUMMA-UKBAUFSXSA-N. The full InChI is InChI=1S/C38H39F3N4O5.2C37H37F3N4O4.C33H31F3N4O3.C32H33F3N4O3.C31H31F3N4O5/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-37(2,3)48-36(47)44-31(23-9-6-5-7-10-23)14-15-32(44)35(46)43-30(19-22-17-25(38)21-26(39)18-22)33-27(11-8-16-42-33)24-12-13-29(40)28(20-24)34(45)41-4;1-37(2,3)48-36(47)44-21-25(23-9-6-5-7-10-23)19-32(44)35(46)43-31(17-22-15-26(38)20-27(39)16-22)33-28(11-8-14-42-33)24-12-13-30(40)29(18-24)34(45)41-4;1-37-32(41)27-15-22(9-10-28(27)36)26-8-5-11-38-31(26)29(14-21-12-23(34)16-24(35)13-21)40-33(42)30-17-25(18-39-30)43-19-20-6-3-2-4-7-20;1-36-30(40)25-17-21(10-11-26(25)35)24-8-4-12-37-29(24)27(16-19-14-22(33)18-23(34)15-19)38-31(41)28-9-5-13-39(28)32(42)20-6-2-3-7-20;1-31(2,3)43-30(42)38-25(9-10-26(38)39)29(41)37-24(14-17-12-19(32)16-20(33)13-17)27-21(6-5-11-36-27)18-7-8-23(34)22(15-18)28(40)35-4/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);5-13,16-18,20-21,30-32H,14-15,19H2,1-4H3,(H,41,45)(H,43,46);5-16,18,20,25,31-32H,17,19,21H2,1-4H3,(H,41,45)(H,43,46);2-13,15-16,25,29-30,39H,14,17-19H2,1H3,(H,37,41)(H,40,42);4,8,10-12,14-15,17-18,20,27-28H,2-3,5-7,9,13,16H2,1H3,(H,36,40)(H,38,41);5-8,11-13,15-16,24-25H,9-10,14H2,1-4H3,(H,35,40)(H,37,41)/t28-,32+,33+;30-,31+,32-;25-,31-,32-;25-,29+,30+;27-,28?;24-,25-/m100100/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 3770.06 g/mol, XLogP of 35.14, 51 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;1-(cyclopentanecarbonyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 158424973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).