(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid

C263H262F2N56O32 — CID 161009441

IUPAC(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid
SMILESC=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H](C)NC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O[C@H](C)[C@H](CC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)C(=O)O)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccccc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C63H67N15O7.C52H45F2N9O5.C51H52N12O7.C51H52N12O6.C46H46N8O7/c1-38(68-56(79)42-15-7-4-8-16-42)60(83)76-27-9-17-51(76)57(80)70-49(31-44-34-64-36-66-44)61(84)77-28-10-18-52(77)58(81)71-50(32-45-35-65-37-67-45)62(85)78-29-11-19-53(78)59(82)72-63(25-12-26-63)43-22-20-41(21-23-43)54-46(40-13-5-3-6-14-40)33-47-48(69-54)24-30-75-39(2)73-74-55(47)75;1-31(56-47(64)39-21-25-55-42-12-7-6-11-38(39)42)49(66)63-30-52(53,54)28-44(63)48(65)57-37-19-13-33(14-20-37)29-68-50(67)59-51(23-8-24-51)36-17-15-35(16-18-36)45-40(34-9-4-3-5-10-34)27-41-43(58-45)22-26-62-32(2)60-61-46(41)62;1-29(55-46(66)33-13-18-52-19-14-33)49(69)62-26-36(64)22-42(62)47(67)57-41(21-35-25-53-28-54-35)50(70)63-27-37(65)23-43(63)48(68)58-51(16-6-17-51)34-11-9-32(10-12-34)44-38(31-7-4-3-5-8-31)24-39-40(56-44)15-20-61-30(2)59-60-45(39)61;1-30(55-46(65)34-15-20-52-21-16-34)49(68)62-22-6-10-42(62)47(66)57-41(24-36-27-53-29-54-36)50(69)63-28-37(64)25-43(63)48(67)58-51(18-7-19-51)35-13-11-33(12-14-35)44-38(32-8-4-3-5-9-32)26-39-40(56-44)17-23-61-31(2)59-60-45(39)61;1-27(48-42(56)32-16-21-47-22-17-32)43(57)54-23-7-11-38(54)39(55)26-34(44(58)59)28(2)61-45(60)50-46(19-8-20-46)33-14-12-31(13-15-33)40-35(30-9-5-4-6-10-30)25-36-37(49-40)18-24-53-29(3)51-52-41(36)53/h3-8,13-16,20-24,30,33-38,49-53,73H,2,9-12,17-19,25-29,31-32H2,1H3,(H,64,66)(H,65,67)(H,68,79)(H,70,80)(H,71,81)(H,72,82);3-7,9-22,25-27,31,44,60H,2,8,23-24,28-30H2,1H3,(H,56,64)(H,57,65)(H,59,67);3-5,7-15,18-20,24-25,28-29,36-37,41-43,59,64-65H,2,6,16-17,21-23,26-27H2,1H3,(H,53,54)(H,55,66)(H,57,67)(H,58,68);3-5,8-9,11-17,20-21,23,26-27,29-30,37,41-43,59,64H,2,6-7,10,18-19,22,24-25,28H2,1H3,(H,53,54)(H,55,65)(H,57,66)(H,58,67);4-6,9-10,12-18,21-22,24-25,27-28,34,38,51H,3,7-8,11,19-20,23,26H2,1-2H3,(H,48,56)(H,50,60)(H,58,59)/t38-,49+,50+,51+,52+,53+;31-,44+;29-,36-,37-,41+,42+,43+;30-,37-,41+,42+,43+;27-,28-,34+,38+/m11111/s1
InChIKeyTWYCESJYTXNYOQ-DKFDWKCTSA-N
MW4757.35 g/mol
LogP24.78
Rot. Bonds68

About (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid

(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 161009441) has the molecular formula C263H262F2N56O32 and a molecular weight of 4757.35 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid
PubChem CID161009441
Molecular FormulaC263H262F2N56O32
Molecular Weight4757.35 g/mol
Exact Mass4754.06
IUPAC Name(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid
SMILESC=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H](C)NC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O[C@H](C)[C@H](CC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)C(=O)O)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccccc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C63H67N15O7.C52H45F2N9O5.C51H52N12O7.C51H52N12O6.C46H46N8O7/c1-38(68-56(79)42-15-7-4-8-16-42)60(83)76-27-9-17-51(76)57(80)70-49(31-44-34-64-36-66-44)61(84)77-28-10-18-52(77)58(81)71-50(32-45-35-65-37-67-45)62(85)78-29-11-19-53(78)59(82)72-63(25-12-26-63)43-22-20-41(21-23-43)54-46(40-13-5-3-6-14-40)33-47-48(69-54)24-30-75-39(2)73-74-55(47)75;1-31(56-47(64)39-21-25-55-42-12-7-6-11-38(39)42)49(66)63-30-52(53,54)28-44(63)48(65)57-37-19-13-33(14-20-37)29-68-50(67)59-51(23-8-24-51)36-17-15-35(16-18-36)45-40(34-9-4-3-5-10-34)27-41-43(58-45)22-26-62-32(2)60-61-46(41)62;1-29(55-46(66)33-13-18-52-19-14-33)49(69)62-26-36(64)22-42(62)47(67)57-41(21-35-25-53-28-54-35)50(70)63-27-37(65)23-43(63)48(68)58-51(16-6-17-51)34-11-9-32(10-12-34)44-38(31-7-4-3-5-8-31)24-39-40(56-44)15-20-61-30(2)59-60-45(39)61;1-30(55-46(65)34-15-20-52-21-16-34)49(68)62-22-6-10-42(62)47(66)57-41(24-36-27-53-29-54-36)50(69)63-28-37(64)25-43(63)48(67)58-51(18-7-19-51)35-13-11-33(12-14-35)44-38(32-8-4-3-5-9-32)26-39-40(56-44)17-23-61-31(2)59-60-45(39)61;1-27(48-42(56)32-16-21-47-22-17-32)43(57)54-23-7-11-38(54)39(55)26-34(44(58)59)28(2)61-45(60)50-46(19-8-20-46)33-14-12-31(13-15-33)40-35(30-9-5-4-6-10-30)25-36-37(49-40)18-24-53-29(3)51-52-41(36)53/h3-8,13-16,20-24,30,33-38,49-53,73H,2,9-12,17-19,25-29,31-32H2,1H3,(H,64,66)(H,65,67)(H,68,79)(H,70,80)(H,71,81)(H,72,82);3-7,9-22,25-27,31,44,60H,2,8,23-24,28-30H2,1H3,(H,56,64)(H,57,65)(H,59,67);3-5,7-15,18-20,24-25,28-29,36-37,41-43,59,64-65H,2,6,16-17,21-23,26-27H2,1H3,(H,53,54)(H,55,66)(H,57,67)(H,58,68);3-5,8-9,11-17,20-21,23,26-27,29-30,37,41-43,59,64H,2,6-7,10,18-19,22,24-25,28H2,1H3,(H,53,54)(H,55,65)(H,57,66)(H,58,67);4-6,9-10,12-18,21-22,24-25,27-28,34,38,51H,3,7-8,11,19-20,23,26H2,1-2H3,(H,48,56)(H,50,60)(H,58,59)/t38-,49+,50+,51+,52+,53+;31-,44+;29-,36-,37-,41+,42+,43+;30-,37-,41+,42+,43+;27-,28-,34+,38+/m11111/s1
InChIKeyTWYCESJYTXNYOQ-DKFDWKCTSA-N
XLogP24.78
TPSA1121.69 Ų
H-Bond Donors28
H-Bond Acceptors59
Rotatable Bonds68
Heavy Atoms353
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004757.35
LogP ≤ 524.78
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1059

Analyze (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid (CID 161009441) is (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid is C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H](C)NC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)O[C@H](C)[C@H](CC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)C(=O)O)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccccc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](C)NC(=O)c6ccncc6)CCC5)cc4)nc3C=CN12.
What is the InChIKey of (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is TWYCESJYTXNYOQ-DKFDWKCTSA-N. The full InChI is InChI=1S/C63H67N15O7.C52H45F2N9O5.C51H52N12O7.C51H52N12O6.C46H46N8O7/c1-38(68-56(79)42-15-7-4-8-16-42)60(83)76-27-9-17-51(76)57(80)70-49(31-44-34-64-36-66-44)61(84)77-28-10-18-52(77)58(81)71-50(32-45-35-65-37-67-45)62(85)78-29-11-19-53(78)59(82)72-63(25-12-26-63)43-22-20-41(21-23-43)54-46(40-13-5-3-6-14-40)33-47-48(69-54)24-30-75-39(2)73-74-55(47)75;1-31(56-47(64)39-21-25-55-42-12-7-6-11-38(39)42)49(66)63-30-52(53,54)28-44(63)48(65)57-37-19-13-33(14-20-37)29-68-50(67)59-51(23-8-24-51)36-17-15-35(16-18-36)45-40(34-9-4-3-5-10-34)27-41-43(58-45)22-26-62-32(2)60-61-46(41)62;1-29(55-46(66)33-13-18-52-19-14-33)49(69)62-26-36(64)22-42(62)47(67)57-41(21-35-25-53-28-54-35)50(70)63-27-37(65)23-43(63)48(68)58-51(16-6-17-51)34-11-9-32(10-12-34)44-38(31-7-4-3-5-8-31)24-39-40(56-44)15-20-61-30(2)59-60-45(39)61;1-30(55-46(65)34-15-20-52-21-16-34)49(68)62-22-6-10-42(62)47(66)57-41(24-36-27-53-29-54-36)50(69)63-28-37(64)25-43(63)48(67)58-51(18-7-19-51)35-13-11-33(12-14-35)44-38(32-8-4-3-5-9-32)26-39-40(56-44)17-23-61-31(2)59-60-45(39)61;1-27(48-42(56)32-16-21-47-22-17-32)43(57)54-23-7-11-38(54)39(55)26-34(44(58)59)28(2)61-45(60)50-46(19-8-20-46)33-14-12-31(13-15-33)40-35(30-9-5-4-6-10-30)25-36-37(49-40)18-24-53-29(3)51-52-41(36)53/h3-8,13-16,20-24,30,33-38,49-53,73H,2,9-12,17-19,25-29,31-32H2,1H3,(H,64,66)(H,65,67)(H,68,79)(H,70,80)(H,71,81)(H,72,82);3-7,9-22,25-27,31,44,60H,2,8,23-24,28-30H2,1H3,(H,56,64)(H,57,65)(H,59,67);3-5,7-15,18-20,24-25,28-29,36-37,41-43,59,64-65H,2,6,16-17,21-23,26-27H2,1H3,(H,53,54)(H,55,66)(H,57,67)(H,58,68);3-5,8-9,11-17,20-21,23,26-27,29-30,37,41-43,59,64H,2,6-7,10,18-19,22,24-25,28H2,1H3,(H,53,54)(H,55,65)(H,57,66)(H,58,67);4-6,9-10,12-18,21-22,24-25,27-28,34,38,51H,3,7-8,11,19-20,23,26H2,1-2H3,(H,48,56)(H,50,60)(H,58,59)/t38-,49+,50+,51+,52+,53+;31-,44+;29-,36-,37-,41+,42+,43+;30-,37-,41+,42+,43+;27-,28-,34+,38+/m11111/s1.
What are the key properties of (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid?
(2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 4757.35 g/mol, XLogP of 24.78, 68 rotatable bonds, 28 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-benzamidopropanoyl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 161009441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).