About 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate
4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate (PubChem CID 159545043) has the molecular formula C130H172N22O29S3
and a molecular weight of 2603.13 g/mol. Its IUPAC name is 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate.
Frequently Asked Questions
What is the IUPAC name of 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate?
The IUPAC name of 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate (CID 159545043) is 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate.
What is the SMILES notation for 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate?
The canonical SMILES for 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate is CCN(CC)CCCC(=O)c1c(C)[nH]c(C=C2C(=O)Cc3ccc(OC(=O)/C=C\C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(=O)COC(C)=O)C(C)(C)C)cc32)c1C.CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2\C(=O)Nc3ccc(CC(=O)/C=C/C(=O)O[C@@H](CNC(C)(C)C)COc4nsnc4N4CCOCC4)cc32)=C(C)C1.CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2\C(=O)Nc3ccc(OC(=O)/C=C/C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(=O)COC(C)=O)C(C)(C)C)cc32)=C(C)C1.
What is the InChIKey of 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate?
The InChIKey is MERRVIAVXMWMJJ-CCCWNQBLSA-N. The full InChI is InChI=1S/C45H58N6O11S.C44H58N8O11S.C41H56N8O7S/c1-9-49(10-2)17-11-12-37(53)42-28(3)36(46-29(42)4)24-35-34-23-32(14-13-31(34)22-38(35)54)61-40(56)15-16-41(57)62-33(25-51(45(6,7)8)39(55)27-59-30(5)52)26-60-44-43(47-63-48-44)50-18-20-58-21-19-50;1-9-50(10-2)16-15-45-41(57)32-21-27(3)36(46-28(32)4)23-34-33-22-30(11-12-35(33)47-42(34)58)62-38(55)13-14-39(56)63-31(24-52(44(6,7)8)37(54)26-60-29(5)53)25-61-43-40(48-64-49-43)51-17-19-59-20-18-51;1-8-48(9-2)15-14-42-38(52)31-20-26(3)35(44-27(31)4)23-33-32-22-28(10-12-34(32)45-39(33)53)21-29(50)11-13-36(51)56-30(24-43-41(5,6)7)25-55-40-37(46-57-47-40)49-16-18-54-19-17-49/h13-16,23-24,33,46H,9-12,17-22,25-27H2,1-8H3;11-14,22-23,31,46H,9-10,15-21,24-26H2,1-8H3,(H,45,57)(H,47,58);10-13,22-23,30,43-44H,8-9,14-21,24-25H2,1-7H3,(H,42,52)(H,45,53)/b16-15-,35-24?;14-13+,34-23-;13-11+,33-23-/t33-;31-;30-/m000/s1.
What are the key properties of 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate?
4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate has a molecular weight of 2603.13 g/mol, XLogP of 12.04, 57 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate is sourced from PubChem (CID 159545043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).