About [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate (PubChem CID 159008431) has the molecular formula C149H207ClN20O26S
and a molecular weight of 2761.93 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate.
Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate?
The IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate (CID 159008431) is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate.
What is the SMILES notation for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate?
The canonical SMILES for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate is C=C1CCC(C2=CCN(CC(OC(=O)NCCCCNC(=O)O[C@@H]3CCN([C@@H]4CCCC[C@H]4OCCc4ccc(OC)c(OC)c4)C3)c3ccc(C#N)cc3)CC2)=NN1.C=C1CCC(c2ccc(-c3ccncc3)cc2NCCCCNC(=O)O[C@@H]2CCN([C@@H]3CCCC[C@H]3OCCc3ccc(OC)c(OC)c3)C2)=NN1.CCCCCNC(=O)O[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(OC)c2)C1.COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)NCCCCNC(=O)c3cc(NCc4ccco4)c(Cl)c(S(N)(=O)=O)c3)C2)cc1OC.
What is the InChIKey of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate?
The InChIKey is JSFCPVGDUDJDOW-TXVCBKLHSA-N. The full InChI is InChI=1S/C45H61N7O7.C41H54N6O5.C37H50ClN5O9S.C26H42N2O5/c1-32-10-16-38(50-49-32)35-18-24-51(25-19-35)31-43(36-14-11-34(29-46)12-15-36)59-45(54)48-23-7-6-22-47-44(53)58-37-20-26-52(30-37)39-8-4-5-9-40(39)57-27-21-33-13-17-41(55-2)42(28-33)56-3;1-29-10-14-35(46-45-29)34-13-12-32(31-16-22-42-23-17-31)27-36(34)43-20-6-7-21-44-41(48)52-33-18-24-47(28-33)37-8-4-5-9-38(37)51-25-19-30-11-15-39(49-2)40(26-30)50-3;1-48-32-12-11-25(20-33(32)49-2)14-19-51-31-10-4-3-9-30(31)43-17-13-28(24-43)52-37(45)41-16-6-5-15-40-36(44)26-21-29(42-23-27-8-7-18-50-27)35(38)34(22-26)53(39,46)47;1-4-5-8-15-27-26(29)33-21-13-16-28(19-21)22-9-6-7-10-23(22)32-17-14-20-11-12-24(30-2)25(18-20)31-3/h11-15,17-18,28,37,39-40,43,49H,1,4-10,16,19-27,30-31H2,2-3H3,(H,47,53)(H,48,54);11-13,15-17,22-23,26-27,33,37-38,43,45H,1,4-10,14,18-21,24-25,28H2,2-3H3,(H,44,48);7-8,11-12,18,20-22,28,30-31,42H,3-6,9-10,13-17,19,23-24H2,1-2H3,(H,40,44)(H,41,45)(H2,39,46,47);11-12,18,21-23H,4-10,13-17,19H2,1-3H3,(H,27,29)/t37-,39-,40-,43?;33-,37-,38-;28-,30-,31-;21-,22-,23-/m1111/s1.
What are the key properties of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate?
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate has a molecular weight of 2761.93 g/mol, XLogP of 22.96, 64 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[1-(4-cyanophenyl)-2-[4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]carbonylamino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[2-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)-5-pyridin-4-ylanilino]butyl]carbamate;[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-pentylcarbamate is sourced from PubChem (CID 159008431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).