(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide

C128H161F8N21O30S3 — CID 158247521

IUPAC(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide
SMILESCCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.CCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.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]3CCCCN3C(=O)[C@@H]3CC(NS(C)(=O)=O)CN3C2=O)c(F)c1
InChIInChI=1S/C43H54F3N7O10S.C43H55F2N7O10S.C42H52F3N7O10S/c1-5-64(61,62)50-30-19-35-42(59)51-11-7-6-8-34(51)39(56)47-25(4)40(57)52-20-24(3)13-36(52)43(60)63-22-33(41(58)53(35)21-30)49-38(55)32(16-26-14-28(44)18-29(45)15-26)48-37(54)17-27-10-9-23(2)12-31(27)46;1-5-63(60,61)49-30-20-35-42(58)50-14-7-6-11-34(50)39(55)46-26(4)40(56)51-21-25(3)16-36(51)43(59)62-23-33(41(57)52(35)22-30)48-38(54)32(18-27-9-8-10-29(44)17-27)47-37(53)19-28-13-12-24(2)15-31(28)45;1-22-8-9-26(30(45)11-22)16-36(53)47-31(15-25-13-27(43)17-28(44)14-25)37(54)48-32-21-62-42(59)35-12-23(2)19-51(35)39(56)24(3)46-38(55)33-7-5-6-10-50(33)41(58)34-18-29(49-63(4,60)61)20-52(34)40(32)57/h9-10,12,14-15,18,24-25,30,32-36,50H,5-8,11,13,16-17,19-22H2,1-4H3,(H,47,56)(H,48,54)(H,49,55);8-10,12-13,15,17,25-26,30,32-36,49H,5-7,11,14,16,18-23H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);8-9,11,13-14,17,23-24,29,31-35,49H,5-7,10,12,15-16,18-21H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t24-,25+,30?,32+,33+,34+,35+,36+;25-,26+,30?,32+,33+,34+,35+,36+;23-,24+,29?,31+,32+,33+,34+,35+/m111/s1
InChIKeyGGHQEDOGOXMYBZ-RGXNVNSMSA-N
MW2722.00 g/mol
LogP1.74
Rot. Bonds29

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide (PubChem CID 158247521) has the molecular formula C128H161F8N21O30S3 and a molecular weight of 2722.00 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide
PubChem CID158247521
Molecular FormulaC128H161F8N21O30S3
Molecular Weight2722.00 g/mol
Exact Mass2720.08
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide
SMILESCCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.CCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.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]3CCCCN3C(=O)[C@@H]3CC(NS(C)(=O)=O)CN3C2=O)c(F)c1
InChIInChI=1S/C43H54F3N7O10S.C43H55F2N7O10S.C42H52F3N7O10S/c1-5-64(61,62)50-30-19-35-42(59)51-11-7-6-8-34(51)39(56)47-25(4)40(57)52-20-24(3)13-36(52)43(60)63-22-33(41(58)53(35)21-30)49-38(55)32(16-26-14-28(44)18-29(45)15-26)48-37(54)17-27-10-9-23(2)12-31(27)46;1-5-63(60,61)49-30-20-35-42(58)50-14-7-6-11-34(50)39(55)46-26(4)40(56)51-21-25(3)16-36(51)43(59)62-23-33(41(57)52(35)22-30)48-38(54)32(18-27-9-8-10-29(44)17-27)47-37(53)19-28-13-12-24(2)15-31(28)45;1-22-8-9-26(30(45)11-22)16-36(53)47-31(15-25-13-27(43)17-28(44)14-25)37(54)48-32-21-62-42(59)35-12-23(2)19-51(35)39(56)24(3)46-38(55)33-7-5-6-10-50(33)41(58)34-18-29(49-63(4,60)61)20-52(34)40(32)57/h9-10,12,14-15,18,24-25,30,32-36,50H,5-8,11,13,16-17,19-22H2,1-4H3,(H,47,56)(H,48,54)(H,49,55);8-10,12-13,15,17,25-26,30,32-36,49H,5-7,11,14,16,18-23H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);8-9,11,13-14,17,23-24,29,31-35,49H,5-7,10,12,15-16,18-21H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t24-,25+,30?,32+,33+,34+,35+,36+;25-,26+,30?,32+,33+,34+,35+,36+;23-,24+,29?,31+,32+,33+,34+,35+/m111/s1
InChIKeyGGHQEDOGOXMYBZ-RGXNVNSMSA-N
XLogP1.74
TPSA662.10 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms190
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002722.00
LogP ≤ 51.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide (CID 158247521) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide is CCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.CCS(=O)(=O)NC1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Cc3ccc(C)cc3F)C(=O)N2C1.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]3CCCCN3C(=O)[C@@H]3CC(NS(C)(=O)=O)CN3C2=O)c(F)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide?
The InChIKey is GGHQEDOGOXMYBZ-RGXNVNSMSA-N. The full InChI is InChI=1S/C43H54F3N7O10S.C43H55F2N7O10S.C42H52F3N7O10S/c1-5-64(61,62)50-30-19-35-42(59)51-11-7-6-8-34(51)39(56)47-25(4)40(57)52-20-24(3)13-36(52)43(60)63-22-33(41(58)53(35)21-30)49-38(55)32(16-26-14-28(44)18-29(45)15-26)48-37(54)17-27-10-9-23(2)12-31(27)46;1-5-63(60,61)49-30-20-35-42(58)50-14-7-6-11-34(50)39(55)46-26(4)40(56)51-21-25(3)16-36(51)43(59)62-23-33(41(57)52(35)22-30)48-38(54)32(18-27-9-8-10-29(44)17-27)47-37(53)19-28-13-12-24(2)15-31(28)45;1-22-8-9-26(30(45)11-22)16-36(53)47-31(15-25-13-27(43)17-28(44)14-25)37(54)48-32-21-62-42(59)35-12-23(2)19-51(35)39(56)24(3)46-38(55)33-7-5-6-10-50(33)41(58)34-18-29(49-63(4,60)61)20-52(34)40(32)57/h9-10,12,14-15,18,24-25,30,32-36,50H,5-8,11,13,16-17,19-22H2,1-4H3,(H,47,56)(H,48,54)(H,49,55);8-10,12-13,15,17,25-26,30,32-36,49H,5-7,11,14,16,18-23H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);8-9,11,13-14,17,23-24,29,31-35,49H,5-7,10,12,15-16,18-21H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t24-,25+,30?,32+,33+,34+,35+,36+;25-,26+,30?,32+,33+,34+,35+,36+;23-,24+,29?,31+,32+,33+,34+,35+/m111/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide has a molecular weight of 2722.00 g/mol, XLogP of 1.74, 29 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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)-N-[(3S,9S,13S,15R,19S,22S)-5-(ethylsulfonylamino)-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 158247521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).