1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide

C292H302BrCl3F3N39O63 — CID 158442913

IUPAC1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide
SMILESCC1CC(=O)N(CCCC(=O)Nc2ccccc2N(C)C(=O)Oc2cc3c(=O)n(CCN(C)C)c4c5cc6c(cc5ncc4c3cc2CO)OCO6)C1=O.CCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5.CN(C)CCn1c(=O)c2cc(O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCBr)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCN3C(=O)C=CC3=O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.COc1ccc(COCCCC(=O)Cc2ccccc2N(C)C(C)=O)cc1.COc1ccc(COCCCC(=O)Cc2ccccc2NC(=O)C(F)(F)F)cc1.Nc1ccccc1CC(=O)CCCO.[H]/N=C(/OCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5)C(Cl)(Cl)Cl
InChIInChI=1S/C39H40N6O9.C38H36N6O9.C36H35Cl3N6O8.C35H37N5O7.C34H34BrN5O7.C34H35N5O8.C22H21N3O5.C22H27NO4.C21H22F3NO4.C11H15NO2/c1-22-14-35(48)44(37(22)49)11-7-10-34(47)41-28-8-5-6-9-30(28)43(4)39(51)54-31-16-25-24(15-23(31)20-46)27-19-40-29-18-33-32(52-21-53-33)17-26(29)36(27)45(38(25)50)13-12-42(2)3;1-41(2)13-14-44-36-25-17-31-32(52-21-51-31)18-28(25)39-19-26(36)23-15-22(20-45)30(16-24(23)37(44)49)53-38(50)42(3)29-8-5-4-7-27(29)40-33(46)9-6-12-43-34(47)10-11-35(43)48;1-43(2)10-11-45-32-23-15-29-30(52-19-51-29)16-26(23)41-17-24(32)21-13-20(18-46)28(14-22(21)33(45)48)53-35(49)44(3)27-8-5-4-7-25(27)42-31(47)9-6-12-50-34(40)36(37,38)39;1-5-6-11-32(42)37-26-9-7-8-10-28(26)39(4)35(44)47-29-15-23-22(14-21(29)19-41)25-18-36-27-17-31-30(45-20-46-31)16-24(27)33(25)40(34(23)43)13-12-38(2)3;1-38(2)11-12-40-32-23-15-29-30(46-19-45-29)16-26(23)36-17-24(32)21-13-20(18-41)28(14-22(21)33(40)43)47-34(44)39(3)27-8-5-4-7-25(27)37-31(42)9-6-10-35;1-37(2)10-11-39-32-23-15-29-30(46-19-45-29)16-26(23)35-17-24(32)21-13-20(18-41)28(14-22(21)33(39)43)47-34(44)38(3)27-8-5-4-7-25(27)36-31(42)9-6-12-40;1-24(2)3-4-25-21-15-7-19-20(30-11-29-19)8-17(15)23-9-16(21)13-5-12(10-26)18(27)6-14(13)22(25)28;1-17(24)23(2)22-9-5-4-7-19(22)15-20(25)8-6-14-27-16-18-10-12-21(26-3)13-11-18;1-28-18-10-8-15(9-11-18)14-29-12-4-6-17(26)13-16-5-2-3-7-19(16)25-20(27)21(22,23)24;12-11-6-2-1-4-9(11)8-10(14)5-3-7-13/h5-6,8-9,15-19,22,46H,7,10-14,20-21H2,1-4H3,(H,41,47);4-5,7-8,10-11,15-19,45H,6,9,12-14,20-21H2,1-3H3,(H,40,46);4-5,7-8,13-17,40,46H,6,9-12,18-19H2,1-3H3,(H,42,47);7-10,14-18,41H,5-6,11-13,19-20H2,1-4H3,(H,37,42);4-5,7-8,13-17,41H,6,9-12,18-19H2,1-3H3,(H,37,42);4-5,7-8,13-17,40-41H,6,9-12,18-19H2,1-3H3,(H,36,42);5-9,26-27H,3-4,10-11H2,1-2H3;4-5,7,9-13H,6,8,14-16H2,1-3H3;2-3,5,7-11H,4,6,12-14H2,1H3,(H,25,27);1-2,4,6,13H,3,5,7-8,12H2/b;;40-34+;;;;;;;
InChIKeyHDAMQAVIPDOMPQ-NVBJTFASSA-N
MW5609.10 g/mol
LogP39.95
Rot. Bonds92

About 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide

1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide (PubChem CID 158442913) has the molecular formula C292H302BrCl3F3N39O63 and a molecular weight of 5609.10 g/mol. Its IUPAC name is 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide
PubChem CID158442913
Molecular FormulaC292H302BrCl3F3N39O63
Molecular Weight5609.10 g/mol
Exact Mass5602.98
IUPAC Name1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide
SMILESCC1CC(=O)N(CCCC(=O)Nc2ccccc2N(C)C(=O)Oc2cc3c(=O)n(CCN(C)C)c4c5cc6c(cc5ncc4c3cc2CO)OCO6)C1=O.CCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5.CN(C)CCn1c(=O)c2cc(O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCBr)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCN3C(=O)C=CC3=O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.COc1ccc(COCCCC(=O)Cc2ccccc2N(C)C(C)=O)cc1.COc1ccc(COCCCC(=O)Cc2ccccc2NC(=O)C(F)(F)F)cc1.Nc1ccccc1CC(=O)CCCO.[H]/N=C(/OCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5)C(Cl)(Cl)Cl
InChIInChI=1S/C39H40N6O9.C38H36N6O9.C36H35Cl3N6O8.C35H37N5O7.C34H34BrN5O7.C34H35N5O8.C22H21N3O5.C22H27NO4.C21H22F3NO4.C11H15NO2/c1-22-14-35(48)44(37(22)49)11-7-10-34(47)41-28-8-5-6-9-30(28)43(4)39(51)54-31-16-25-24(15-23(31)20-46)27-19-40-29-18-33-32(52-21-53-33)17-26(29)36(27)45(38(25)50)13-12-42(2)3;1-41(2)13-14-44-36-25-17-31-32(52-21-51-31)18-28(25)39-19-26(36)23-15-22(20-45)30(16-24(23)37(44)49)53-38(50)42(3)29-8-5-4-7-27(29)40-33(46)9-6-12-43-34(47)10-11-35(43)48;1-43(2)10-11-45-32-23-15-29-30(52-19-51-29)16-26(23)41-17-24(32)21-13-20(18-46)28(14-22(21)33(45)48)53-35(49)44(3)27-8-5-4-7-25(27)42-31(47)9-6-12-50-34(40)36(37,38)39;1-5-6-11-32(42)37-26-9-7-8-10-28(26)39(4)35(44)47-29-15-23-22(14-21(29)19-41)25-18-36-27-17-31-30(45-20-46-31)16-24(27)33(25)40(34(23)43)13-12-38(2)3;1-38(2)11-12-40-32-23-15-29-30(46-19-45-29)16-26(23)36-17-24(32)21-13-20(18-41)28(14-22(21)33(40)43)47-34(44)39(3)27-8-5-4-7-25(27)37-31(42)9-6-10-35;1-37(2)10-11-39-32-23-15-29-30(46-19-45-29)16-26(23)35-17-24(32)21-13-20(18-41)28(14-22(21)33(39)43)47-34(44)38(3)27-8-5-4-7-25(27)36-31(42)9-6-12-40;1-24(2)3-4-25-21-15-7-19-20(30-11-29-19)8-17(15)23-9-16(21)13-5-12(10-26)18(27)6-14(13)22(25)28;1-17(24)23(2)22-9-5-4-7-19(22)15-20(25)8-6-14-27-16-18-10-12-21(26-3)13-11-18;1-28-18-10-8-15(9-11-18)14-29-12-4-6-17(26)13-16-5-2-3-7-19(16)25-20(27)21(22,23)24;12-11-6-2-1-4-9(11)8-10(14)5-3-7-13/h5-6,8-9,15-19,22,46H,7,10-14,20-21H2,1-4H3,(H,41,47);4-5,7-8,10-11,15-19,45H,6,9,12-14,20-21H2,1-3H3,(H,40,46);4-5,7-8,13-17,40,46H,6,9-12,18-19H2,1-3H3,(H,42,47);7-10,14-18,41H,5-6,11-13,19-20H2,1-4H3,(H,37,42);4-5,7-8,13-17,41H,6,9-12,18-19H2,1-3H3,(H,37,42);4-5,7-8,13-17,40-41H,6,9-12,18-19H2,1-3H3,(H,36,42);5-9,26-27H,3-4,10-11H2,1-2H3;4-5,7,9-13H,6,8,14-16H2,1-3H3;2-3,5,7-11H,4,6,12-14H2,1H3,(H,25,27);1-2,4,6,13H,3,5,7-8,12H2/b;;40-34+;;;;;;;
InChIKeyHDAMQAVIPDOMPQ-NVBJTFASSA-N
XLogP39.95
TPSA1221.67 Ų
H-Bond Donors19
H-Bond Acceptors86
Rotatable Bonds92
Heavy Atoms401
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005609.10
LogP ≤ 539.95
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1086

Analyze 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide?
The IUPAC name of 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide (CID 158442913) is 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide.
What is the SMILES notation for 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide?
The canonical SMILES for 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide is CC1CC(=O)N(CCCC(=O)Nc2ccccc2N(C)C(=O)Oc2cc3c(=O)n(CCN(C)C)c4c5cc6c(cc5ncc4c3cc2CO)OCO6)C1=O.CCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5.CN(C)CCn1c(=O)c2cc(O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCBr)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCN3C(=O)C=CC3=O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)c3ccccc3NC(=O)CCCO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.COc1ccc(COCCCC(=O)Cc2ccccc2N(C)C(C)=O)cc1.COc1ccc(COCCCC(=O)Cc2ccccc2NC(=O)C(F)(F)F)cc1.Nc1ccccc1CC(=O)CCCO.[H]/N=C(/OCCCC(=O)Nc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide?
The InChIKey is HDAMQAVIPDOMPQ-NVBJTFASSA-N. The full InChI is InChI=1S/C39H40N6O9.C38H36N6O9.C36H35Cl3N6O8.C35H37N5O7.C34H34BrN5O7.C34H35N5O8.C22H21N3O5.C22H27NO4.C21H22F3NO4.C11H15NO2/c1-22-14-35(48)44(37(22)49)11-7-10-34(47)41-28-8-5-6-9-30(28)43(4)39(51)54-31-16-25-24(15-23(31)20-46)27-19-40-29-18-33-32(52-21-53-33)17-26(29)36(27)45(38(25)50)13-12-42(2)3;1-41(2)13-14-44-36-25-17-31-32(52-21-51-31)18-28(25)39-19-26(36)23-15-22(20-45)30(16-24(23)37(44)49)53-38(50)42(3)29-8-5-4-7-27(29)40-33(46)9-6-12-43-34(47)10-11-35(43)48;1-43(2)10-11-45-32-23-15-29-30(52-19-51-29)16-26(23)41-17-24(32)21-13-20(18-46)28(14-22(21)33(45)48)53-35(49)44(3)27-8-5-4-7-25(27)42-31(47)9-6-12-50-34(40)36(37,38)39;1-5-6-11-32(42)37-26-9-7-8-10-28(26)39(4)35(44)47-29-15-23-22(14-21(29)19-41)25-18-36-27-17-31-30(45-20-46-31)16-24(27)33(25)40(34(23)43)13-12-38(2)3;1-38(2)11-12-40-32-23-15-29-30(46-19-45-29)16-26(23)36-17-24(32)21-13-20(18-41)28(14-22(21)33(40)43)47-34(44)39(3)27-8-5-4-7-25(27)37-31(42)9-6-10-35;1-37(2)10-11-39-32-23-15-29-30(46-19-45-29)16-26(23)35-17-24(32)21-13-20(18-41)28(14-22(21)33(39)43)47-34(44)38(3)27-8-5-4-7-25(27)36-31(42)9-6-12-40;1-24(2)3-4-25-21-15-7-19-20(30-11-29-19)8-17(15)23-9-16(21)13-5-12(10-26)18(27)6-14(13)22(25)28;1-17(24)23(2)22-9-5-4-7-19(22)15-20(25)8-6-14-27-16-18-10-12-21(26-3)13-11-18;1-28-18-10-8-15(9-11-18)14-29-12-4-6-17(26)13-16-5-2-3-7-19(16)25-20(27)21(22,23)24;12-11-6-2-1-4-9(11)8-10(14)5-3-7-13/h5-6,8-9,15-19,22,46H,7,10-14,20-21H2,1-4H3,(H,41,47);4-5,7-8,10-11,15-19,45H,6,9,12-14,20-21H2,1-3H3,(H,40,46);4-5,7-8,13-17,40,46H,6,9-12,18-19H2,1-3H3,(H,42,47);7-10,14-18,41H,5-6,11-13,19-20H2,1-4H3,(H,37,42);4-5,7-8,13-17,41H,6,9-12,18-19H2,1-3H3,(H,37,42);4-5,7-8,13-17,40-41H,6,9-12,18-19H2,1-3H3,(H,36,42);5-9,26-27H,3-4,10-11H2,1-2H3;4-5,7,9-13H,6,8,14-16H2,1-3H3;2-3,5,7-11H,4,6,12-14H2,1H3,(H,25,27);1-2,4,6,13H,3,5,7-8,12H2/b;;40-34+;;;;;;;.
What are the key properties of 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide?
1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide has a molecular weight of 5609.10 g/mol, XLogP of 39.95, 92 rotatable bonds, 19 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-5-hydroxypentan-2-one;21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-bromobutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-[2-(4-hydroxybutanoylamino)phenyl]-N-methylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]carbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pentanoylamino)phenyl]carbamate;[4-[2-[[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl]oxycarbonyl-methylamino]anilino]-4-oxobutyl] 2,2,2-trichloroethanimidate;N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]-N-methylacetamide;2,2,2-trifluoro-N-[2-[5-[(4-methoxyphenyl)methoxy]-2-oxopentyl]phenyl]acetamide is sourced from PubChem (CID 158442913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).