(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C205H255F9N32O41 — CID 158770419

IUPAC(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C42H52F2N6O9.C42H53FN6O8.2C41H51F2N7O8.C39H48F2N6O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-24-13-15-28(16-14-24)22-35(50)45-31(21-29-9-7-10-30(43)20-29)37(51)46-36-27(4)57-42(56)34-19-25(2)23-49(34)39(53)26(3)44-38(52)32-11-5-6-17-47(32)40(54)33-12-8-18-48(33)41(36)55;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-10-12-25(13-11-21)19-32(48)43-29(18-26-16-27(40)20-28(41)17-26)35(50)44-33-24(4)55-39(54)31-9-7-15-47(31)36(51)22(2)42-34(49)23(3)45(5)37(52)30-8-6-14-46(30)38(33)53/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);7,9-10,13-16,20,25-27,31-34,36H,5-6,8,11-12,17-19,21-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-13,16-17,20,22-24,29-31,33H,6-9,14-15,18-19H2,1-5H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;25-,26+,27+,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23-,24-,29-,30-,31-,33-/m11110/s1
InChIKeyIPUHLOCKXITOBN-KWISGHTFSA-N
MW3994.46 g/mol
LogP7.28
Rot. Bonds35

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 158770419) has the molecular formula C205H255F9N32O41 and a molecular weight of 3994.46 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID158770419
Molecular FormulaC205H255F9N32O41
Molecular Weight3994.46 g/mol
Exact Mass3991.87
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C42H52F2N6O9.C42H53FN6O8.2C41H51F2N7O8.C39H48F2N6O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-24-13-15-28(16-14-24)22-35(50)45-31(21-29-9-7-10-30(43)20-29)37(51)46-36-27(4)57-42(56)34-19-25(2)23-49(34)39(53)26(3)44-38(52)32-11-5-6-17-47(32)40(54)33-12-8-18-48(33)41(36)55;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-10-12-25(13-11-21)19-32(48)43-29(18-26-16-27(40)20-28(41)17-26)35(50)44-33-24(4)55-39(54)31-9-7-15-47(31)36(51)22(2)42-34(49)23(3)45(5)37(52)30-8-6-14-46(30)38(33)53/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);7,9-10,13-16,20,25-27,31-34,36H,5-6,8,11-12,17-19,21-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-13,16-17,20,22-24,29-31,33H,6-9,14-15,18-19H2,1-5H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;25-,26+,27+,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23-,24-,29-,30-,31-,33-/m11110/s1
InChIKeyIPUHLOCKXITOBN-KWISGHTFSA-N
XLogP7.28
TPSA918.66 Ų
H-Bond Donors16
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003994.46
LogP ≤ 57.28
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1043

Analyze (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 158770419) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is IPUHLOCKXITOBN-KWISGHTFSA-N. The full InChI is InChI=1S/C42H52F2N6O9.C42H53FN6O8.2C41H51F2N7O8.C39H48F2N6O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-24-13-15-28(16-14-24)22-35(50)45-31(21-29-9-7-10-30(43)20-29)37(51)46-36-27(4)57-42(56)34-19-25(2)23-49(34)39(53)26(3)44-38(52)32-11-5-6-17-47(32)40(54)33-12-8-18-48(33)41(36)55;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-10-12-25(13-11-21)19-32(48)43-29(18-26-16-27(40)20-28(41)17-26)35(50)44-33-24(4)55-39(54)31-9-7-15-47(31)36(51)22(2)42-34(49)23(3)45(5)37(52)30-8-6-14-46(30)38(33)53/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);7,9-10,13-16,20,25-27,31-34,36H,5-6,8,11-12,17-19,21-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-13,16-17,20,22-24,29-31,33H,6-9,14-15,18-19H2,1-5H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;25-,26+,27+,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23-,24-,29-,30-,31-,33-/m11110/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 3994.46 g/mol, XLogP of 7.28, 35 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3-fluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 158770419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).