About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 161101465) has the molecular formula C129H163F4N21O25
and a molecular weight of 2483.84 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide.
Frequently Asked Questions
What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide (CID 161101465) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)CCN4C)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc4c(c3)CCN4C)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)CCN4C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UIMFCVASNGPAID-HHZARMLTSA-N. The full InChI is InChI=1S/C43H55F2N7O9.C43H53F2N7O8.C43H55N7O8/c1-22-14-34-43(60)61-25(4)36(42(59)51-12-7-8-33(51)41(58)50(6)37(24(3)53)39(56)46-23(2)40(57)52(34)21-22)48-38(55)31(18-27-16-29(44)20-30(45)17-27)47-35(54)19-26-9-10-32-28(15-26)11-13-49(32)5;1-24-15-36-43(59)60-23-32(41(57)51-13-6-8-35(51)42(58)50-12-5-4-7-34(50)39(55)46-25(2)40(56)52(36)22-24)48-38(54)31(19-27-17-29(44)21-30(45)18-27)47-37(53)20-26-9-10-33-28(16-26)11-14-49(33)3;1-26-20-36-43(57)58-25-32(41(55)49-18-9-13-35(49)42(56)48-17-8-7-12-34(48)39(53)44-27(2)40(54)50(36)24-26)46-38(52)31(22-28-10-5-4-6-11-28)45-37(51)23-29-14-15-33-30(21-29)16-19-47(33)3/h9-10,15-17,20,22-25,31,33-34,36-37,53H,7-8,11-14,18-19,21H2,1-6H3,(H,46,56)(H,47,54)(H,48,55);9-10,16-18,21,24-25,31-32,34-36H,4-8,11-15,19-20,22-23H2,1-3H3,(H,46,55)(H,47,53)(H,48,54);4-6,10-11,14-15,21,26-27,31-32,34-36H,7-9,12-13,16-20,22-25H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,23+,24+,25+,31+,33+,34+,36+,37+;24-,25+,31+,32+,34+,35+,36+;26-,27+,31+,32+,34+,35+,36+/m111/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 2483.84 g/mol, XLogP of 3.08, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-(1-methyl-2,3-dihydroindol-5-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 161101465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).