(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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

C165H197F11N24O38 — CID 159772520

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1.Cc1cc(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)ccc1F.Cc1cc(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)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)ccc1F.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3COCCN3C(=O)[C@@H]3C[C@@H](O)CN3C2=O)c(F)c1
InChIInChI=1S/C42H51F3N6O8.C42H50F2N6O10.C41H49F3N6O10.C40H47F3N6O10/c1-22-14-34-42(58)59-25(4)36(48-37(53)31(18-27-16-28(43)20-29(44)17-27)47-35(52)19-26-10-11-30(45)23(2)15-26)41(57)50-13-7-9-33(50)40(56)49-12-6-5-8-32(49)38(54)46-24(3)39(55)51(34)21-22;1-22-11-34-42(58)60-21-31(40(56)50-20-29(51)18-33(50)41(57)48-9-4-3-5-32(48)38(54)45-23(2)39(55)49(34)19-22)47-37(53)30(14-25-12-27(43)17-28(44)13-25)46-36(52)16-24-6-7-26-8-10-59-35(26)15-24;1-20-9-32-41(58)60-23(4)35(47-36(53)30(13-25-11-26(42)15-27(43)12-25)46-34(52)14-24-5-6-29(44)21(2)10-24)40(57)50-18-28(51)16-31(50)39(56)48-7-8-59-19-33(48)37(54)45-22(3)38(55)49(32)17-20;1-20-4-5-24(28(43)8-20)13-34(51)45-29(12-23-10-25(41)14-26(42)11-23)35(52)46-30-18-59-40(57)32-9-21(2)16-48(32)37(54)22(3)44-36(53)33-19-58-7-6-47(33)39(56)31-15-27(50)17-49(31)38(30)55/h10-11,15-17,20,22,24-25,31-34,36H,5-9,12-14,18-19,21H2,1-4H3,(H,46,54)(H,47,52)(H,48,53);6-7,12-13,15,17,22-23,29-34,51H,3-5,8-11,14,16,18-21H2,1-2H3,(H,45,54)(H,46,52)(H,47,53);5-6,10-12,15,20,22-23,28,30-33,35,51H,7-9,13-14,16-19H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);4-5,8,10-11,14,21-22,27,29-33,50H,6-7,9,12-13,15-19H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,24+,25+,31+,32+,33+,34+,36+;22-,23+,29-,30+,31+,32?,33+,34+;20-,22+,23+,28-,30+,31+,32+,33+,35+;21-,22+,27-,29+,30+,31+,32+,33+/m1111/s1
InChIKeyNGHKXNOYIKQXCV-ZCKLKZNTSA-N
MW3333.50 g/mol
LogP2.22
Rot. Bonds28

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 159772520) has the molecular formula C165H197F11N24O38 and a molecular weight of 3333.50 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 CID159772520
Molecular FormulaC165H197F11N24O38
Molecular Weight3333.50 g/mol
Exact Mass3331.40
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1.Cc1cc(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)ccc1F.Cc1cc(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)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)ccc1F.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3COCCN3C(=O)[C@@H]3C[C@@H](O)CN3C2=O)c(F)c1
InChIInChI=1S/C42H51F3N6O8.C42H50F2N6O10.C41H49F3N6O10.C40H47F3N6O10/c1-22-14-34-42(58)59-25(4)36(48-37(53)31(18-27-16-28(43)20-29(44)17-27)47-35(52)19-26-10-11-30(45)23(2)15-26)41(57)50-13-7-9-33(50)40(56)49-12-6-5-8-32(49)38(54)46-24(3)39(55)51(34)21-22;1-22-11-34-42(58)60-21-31(40(56)50-20-29(51)18-33(50)41(57)48-9-4-3-5-32(48)38(54)45-23(2)39(55)49(34)19-22)47-37(53)30(14-25-12-27(43)17-28(44)13-25)46-36(52)16-24-6-7-26-8-10-59-35(26)15-24;1-20-9-32-41(58)60-23(4)35(47-36(53)30(13-25-11-26(42)15-27(43)12-25)46-34(52)14-24-5-6-29(44)21(2)10-24)40(57)50-18-28(51)16-31(50)39(56)48-7-8-59-19-33(48)37(54)45-22(3)38(55)49(32)17-20;1-20-4-5-24(28(43)8-20)13-34(51)45-29(12-23-10-25(41)14-26(42)11-23)35(52)46-30-18-59-40(57)32-9-21(2)16-48(32)37(54)22(3)44-36(53)33-19-58-7-6-47(33)39(56)31-15-27(50)17-49(31)38(30)55/h10-11,15-17,20,22,24-25,31-34,36H,5-9,12-14,18-19,21H2,1-4H3,(H,46,54)(H,47,52)(H,48,53);6-7,12-13,15,17,22-23,29-34,51H,3-5,8-11,14,16,18-21H2,1-2H3,(H,45,54)(H,46,52)(H,47,53);5-6,10-12,15,20,22-23,28,30-33,35,51H,7-9,13-14,16-19H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);4-5,8,10-11,14,21-22,27,29-33,50H,6-7,9,12-13,15-19H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,24+,25+,31+,32+,33+,34+,36+;22-,23+,29-,30+,31+,32?,33+,34+;20-,22+,23+,28-,30+,31+,32+,33+,35+;21-,22+,27-,29+,30+,31+,32+,33+/m1111/s1
InChIKeyNGHKXNOYIKQXCV-ZCKLKZNTSA-N
XLogP2.22
TPSA786.50 Ų
H-Bond Donors15
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003333.50
LogP ≤ 52.22
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1038

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 159772520) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1.Cc1cc(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)ccc1F.Cc1cc(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)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)ccc1F.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3COCCN3C(=O)[C@@H]3C[C@@H](O)CN3C2=O)c(F)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 NGHKXNOYIKQXCV-ZCKLKZNTSA-N. The full InChI is InChI=1S/C42H51F3N6O8.C42H50F2N6O10.C41H49F3N6O10.C40H47F3N6O10/c1-22-14-34-42(58)59-25(4)36(48-37(53)31(18-27-16-28(43)20-29(44)17-27)47-35(52)19-26-10-11-30(45)23(2)15-26)41(57)50-13-7-9-33(50)40(56)49-12-6-5-8-32(49)38(54)46-24(3)39(55)51(34)21-22;1-22-11-34-42(58)60-21-31(40(56)50-20-29(51)18-33(50)41(57)48-9-4-3-5-32(48)38(54)45-23(2)39(55)49(34)19-22)47-37(53)30(14-25-12-27(43)17-28(44)13-25)46-36(52)16-24-6-7-26-8-10-59-35(26)15-24;1-20-9-32-41(58)60-23(4)35(47-36(53)30(13-25-11-26(42)15-27(43)12-25)46-34(52)14-24-5-6-29(44)21(2)10-24)40(57)50-18-28(51)16-31(50)39(56)48-7-8-59-19-33(48)37(54)45-22(3)38(55)49(32)17-20;1-20-4-5-24(28(43)8-20)13-34(51)45-29(12-23-10-25(41)14-26(42)11-23)35(52)46-30-18-59-40(57)32-9-21(2)16-48(32)37(54)22(3)44-36(53)33-19-58-7-6-47(33)39(56)31-15-27(50)17-49(31)38(30)55/h10-11,15-17,20,22,24-25,31-34,36H,5-9,12-14,18-19,21H2,1-4H3,(H,46,54)(H,47,52)(H,48,53);6-7,12-13,15,17,22-23,29-34,51H,3-5,8-11,14,16,18-21H2,1-2H3,(H,45,54)(H,46,52)(H,47,53);5-6,10-12,15,20,22-23,28,30-33,35,51H,7-9,13-14,16-19H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);4-5,8,10-11,14,21-22,27,29-33,50H,6-7,9,12-13,15-19H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,24+,25+,31+,32+,33+,34+,36+;22-,23+,29-,30+,31+,32?,33+,34+;20-,22+,23+,28-,30+,31+,32+,33+,35+;21-,22+,27-,29+,30+,31+,32+,33+/m1111/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 3333.50 g/mol, XLogP of 2.22, 28 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S)-5-hydroxy-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]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,13S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-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)-2-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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)-2-[[2-(4-fluoro-3-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 159772520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).