About (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide)
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide) (PubChem CID 158149024) has the molecular formula C163H202F8N24O36
and a molecular weight of 3225.52 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide).
Frequently Asked Questions
What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide) (CID 158149024) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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)C(=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](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[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](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[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](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=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,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide)?
The InChIKey is FUWFVJJCTHYYIG-KDTZSBBMSA-N. The full InChI is InChI=1S/2C41H50F2N6O9.C41H52F2N6O9.C40H50F2N6O9/c2*1-22-7-9-26(10-8-22)18-34(50)45-30(17-27-15-28(42)19-29(43)16-27)36(51)46-35-25(4)58-41(56)32-14-23(2)20-49(32)38(53)24(3)44-37(52)33-21-57-13-12-48(33)39(54)31-6-5-11-47(31)40(35)55;1-21-9-11-26(12-10-21)18-33(51)45-30(17-27-15-28(42)19-29(43)16-27)36(52)46-34-25(5)58-41(57)32-14-22(2)20-49(32)38(54)23(3)44-37(53)35(24(4)50)47(6)39(55)31-8-7-13-48(31)40(34)56;1-20-7-9-25(10-8-20)15-33(50)44-30(14-26-12-27(41)16-28(42)13-26)36(52)45-34-24(5)57-40(56)32-11-21(2)18-47(32)37(53)22(3)43-35(51)23(4)46(6)38(54)31-17-29(49)19-48(31)39(34)55/h2*7-10,15-16,19,23-25,30-33,35H,5-6,11-14,17-18,20-21H2,1-4H3,(H,44,52)(H,45,50)(H,46,51);9-12,15-16,19,22-25,30-32,34-35,50H,7-8,13-14,17-18,20H2,1-6H3,(H,44,53)(H,45,51)(H,46,52);7-10,12-13,16,21-24,29-32,34,49H,11,14-15,17-19H2,1-6H3,(H,43,51)(H,44,50)(H,45,52)/t2*23-,24-,25-,30-,31-,32-,33-,35-;22-,23-,24?,25-,30-,31-,32-,34-,35-;21-,22-,23-,24-,29+,30-,31-,32-,34-/m0000/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide)?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide) has a molecular weight of 3225.52 g/mol, XLogP of 3.30, 29 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;bis((2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide) is sourced from PubChem (CID 158149024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).