4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate

C138H143F9N16O26S5 — CID 158271948

IUPAC4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC(C)C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2cccnc23)CN1C(=O)C(Cc1nc(C(=O)OCC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H50F3N5O8S.C46H48F3N5O9S2.C44H45F3N6O9S2/c1-7-30-24-47(30,45(60)54-65(61,62)33-20-21-33)25-37(57)36-23-32(26-56(36)44(59)35(46(2,3)4)22-27-12-14-29(15-13-27)43(58)55(5)6)63-42-40-39(34-10-8-9-11-38(34)64-40)52-41(53-42)28-16-18-31(19-17-28)48(49,50)51;1-7-26-20-45(26,43(58)53-65(59,60)29-16-17-29)21-34(55)33-18-28(22-54(33)41(56)31(44(4,5)6)19-36-50-32(23-64-36)42(57)61-24(2)3)62-40-38-37(30-10-8-9-11-35(30)63-38)51-39(52-40)25-12-14-27(15-13-25)46(47,48)49;1-6-24-19-43(24,41(57)52-64(58,59)27-14-15-27)20-31(54)30-17-26(21-53(30)39(55)28(42(3,4)5)18-33-49-29(22-63-33)40(56)60-7-2)61-38-36-35(34-32(62-36)9-8-16-48-34)50-37(51-38)23-10-12-25(13-11-23)44(45,46)47/h7-19,30,32-33,35-36H,1,20-26H2,2-6H3,(H,54,60);7-15,23-24,26,28-29,31,33H,1,16-22H2,2-6H3,(H,53,58);6,8-13,16,22,24,26-28,30H,1,7,14-15,17-21H2,2-5H3,(H,52,57)/t30-,32-,35-,36+,47-;26-,28-,31-,33+,45-;24-,26-,28?,30+,43-/m111/s1
InChIKeyGJDJNPCQDRITSE-NNKAPMFJSA-N
MW2773.06 g/mol
LogP22.98
Rot. Bonds44

About 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate

4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate (PubChem CID 158271948) has the molecular formula C138H143F9N16O26S5 and a molecular weight of 2773.06 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate
PubChem CID158271948
Molecular FormulaC138H143F9N16O26S5
Molecular Weight2773.06 g/mol
Exact Mass2770.88
IUPAC Name4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC(C)C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2cccnc23)CN1C(=O)C(Cc1nc(C(=O)OCC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H50F3N5O8S.C46H48F3N5O9S2.C44H45F3N6O9S2/c1-7-30-24-47(30,45(60)54-65(61,62)33-20-21-33)25-37(57)36-23-32(26-56(36)44(59)35(46(2,3)4)22-27-12-14-29(15-13-27)43(58)55(5)6)63-42-40-39(34-10-8-9-11-38(34)64-40)52-41(53-42)28-16-18-31(19-17-28)48(49,50)51;1-7-26-20-45(26,43(58)53-65(59,60)29-16-17-29)21-34(55)33-18-28(22-54(33)41(56)31(44(4,5)6)19-36-50-32(23-64-36)42(57)61-24(2)3)62-40-38-37(30-10-8-9-11-35(30)63-38)51-39(52-40)25-12-14-27(15-13-25)46(47,48)49;1-6-24-19-43(24,41(57)52-64(58,59)27-14-15-27)20-31(54)30-17-26(21-53(30)39(55)28(42(3,4)5)18-33-49-29(22-63-33)40(56)60-7-2)61-38-36-35(34-32(62-36)9-8-16-48-34)50-37(51-38)23-10-12-25(13-11-23)44(45,46)47/h7-19,30,32-33,35-36H,1,20-26H2,2-6H3,(H,54,60);7-15,23-24,26,28-29,31,33H,1,16-22H2,2-6H3,(H,53,58);6,8-13,16,22,24,26-28,30H,1,7,14-15,17-21H2,2-5H3,(H,52,57)/t30-,32-,35-,36+,47-;26-,28-,31-,33+,45-;24-,26-,28?,30+,43-/m111/s1
InChIKeyGJDJNPCQDRITSE-NNKAPMFJSA-N
XLogP22.98
TPSA557.89 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds44
Heavy Atoms194
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002773.06
LogP ≤ 522.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate (CID 158271948) is 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1ccc(C(=O)N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)OC(C)C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2cccnc23)CN1C(=O)C(Cc1nc(C(=O)OCC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GJDJNPCQDRITSE-NNKAPMFJSA-N. The full InChI is InChI=1S/C48H50F3N5O8S.C46H48F3N5O9S2.C44H45F3N6O9S2/c1-7-30-24-47(30,45(60)54-65(61,62)33-20-21-33)25-37(57)36-23-32(26-56(36)44(59)35(46(2,3)4)22-27-12-14-29(15-13-27)43(58)55(5)6)63-42-40-39(34-10-8-9-11-38(34)64-40)52-41(53-42)28-16-18-31(19-17-28)48(49,50)51;1-7-26-20-45(26,43(58)53-65(59,60)29-16-17-29)21-34(55)33-18-28(22-54(33)41(56)31(44(4,5)6)19-36-50-32(23-64-36)42(57)61-24(2)3)62-40-38-37(30-10-8-9-11-35(30)63-38)51-39(52-40)25-12-14-27(15-13-25)46(47,48)49;1-6-24-19-43(24,41(57)52-64(58,59)27-14-15-27)20-31(54)30-17-26(21-53(30)39(55)28(42(3,4)5)18-33-49-29(22-63-33)40(56)60-7-2)61-38-36-35(34-32(62-36)9-8-16-48-34)50-37(51-38)23-10-12-25(13-11-23)44(45,46)47/h7-19,30,32-33,35-36H,1,20-26H2,2-6H3,(H,54,60);7-15,23-24,26,28-29,31,33H,1,16-22H2,2-6H3,(H,53,58);6,8-13,16,22,24,26-28,30H,1,7,14-15,17-21H2,2-5H3,(H,52,57)/t30-,32-,35-,36+,47-;26-,28-,31-,33+,45-;24-,26-,28?,30+,43-/m111/s1.
What are the key properties of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate?
4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate has a molecular weight of 2773.06 g/mol, XLogP of 22.98, 44 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide;ethyl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate;propan-2-yl 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158271948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).