ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

C204H210F5N11O50S5 — CID 159269777

IUPACethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CCCC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)CN(C)C(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C43H45FN2O10S.C41H41FN2O10S.C41H43FN2O10S.C40H41FN2O10S.C39H40FN3O10S/c1-4-35(48)39-33-20-32(27-11-12-27)34(21-38(33)56-40(39)28-13-15-30(44)16-14-28)46(57(3,53)54)25-31(47)23-43(17-6-7-18-43)42(52)45-24-26-9-8-10-29(19-26)36(49)22-37(50)41(51)55-5-2;1-4-33(46)37-31-18-30(25-9-10-25)32(19-36(31)54-38(37)26-11-13-28(42)14-12-26)44(55(3,51)52)23-29(45)21-41(15-16-41)40(50)43-22-24-7-6-8-27(17-24)34(47)20-35(48)39(49)53-5-2;1-6-33(46)37-31-18-30(25-11-12-25)32(19-36(31)54-38(37)26-13-15-28(42)16-14-26)44(55(5,51)52)23-29(45)21-41(3,4)40(50)43-22-24-9-8-10-27(17-24)34(47)20-35(48)39(49)53-7-2;1-5-33(45)37-31-18-30(25-10-11-25)32(19-36(31)53-38(37)26-12-14-28(41)15-13-26)43(54(4,50)51)22-29(44)16-23(3)39(48)42-21-24-8-7-9-27(17-24)34(46)20-35(47)40(49)52-6-2;1-5-31(44)37-29-17-28(24-10-11-24)30(18-34(29)53-38(37)25-12-14-27(40)15-13-25)43(54(4,50)51)22-36(48)42(3)21-35(47)41-20-23-8-7-9-26(16-23)32(45)19-33(46)39(49)52-6-2/h8-10,13-16,19-22,27,49H,4-7,11-12,17-18,23-25H2,1-3H3,(H,45,52);6-8,11-14,17-20,25,47H,4-5,9-10,15-16,21-23H2,1-3H3,(H,43,50);8-10,13-20,25,47H,6-7,11-12,21-23H2,1-5H3,(H,43,50);7-9,12-15,17-20,23,25,46H,5-6,10-11,16,21-22H2,1-4H3,(H,42,48);7-9,12-19,24,45H,5-6,10-11,20-22H2,1-4H3,(H,41,47)
InChIKeyARMDMUIKFOPXBB-UHFFFAOYSA-N
MW3871.28 g/mol
LogP32.41
Rot. Bonds84

About ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 159269777) has the molecular formula C204H210F5N11O50S5 and a molecular weight of 3871.28 g/mol. Its IUPAC name is ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID159269777
Molecular FormulaC204H210F5N11O50S5
Molecular Weight3871.28 g/mol
Exact Mass3868.28
IUPAC Nameethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CCCC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)CN(C)C(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C43H45FN2O10S.C41H41FN2O10S.C41H43FN2O10S.C40H41FN2O10S.C39H40FN3O10S/c1-4-35(48)39-33-20-32(27-11-12-27)34(21-38(33)56-40(39)28-13-15-30(44)16-14-28)46(57(3,53)54)25-31(47)23-43(17-6-7-18-43)42(52)45-24-26-9-8-10-29(19-26)36(49)22-37(50)41(51)55-5-2;1-4-33(46)37-31-18-30(25-9-10-25)32(19-36(31)54-38(37)26-11-13-28(42)14-12-26)44(55(3,51)52)23-29(45)21-41(15-16-41)40(50)43-22-24-7-6-8-27(17-24)34(47)20-35(48)39(49)53-5-2;1-6-33(46)37-31-18-30(25-11-12-25)32(19-36(31)54-38(37)26-13-15-28(42)16-14-26)44(55(5,51)52)23-29(45)21-41(3,4)40(50)43-22-24-9-8-10-27(17-24)34(47)20-35(48)39(49)53-7-2;1-5-33(45)37-31-18-30(25-10-11-25)32(19-36(31)53-38(37)26-12-14-28(41)15-13-26)43(54(4,50)51)22-29(44)16-23(3)39(48)42-21-24-8-7-9-27(17-24)34(46)20-35(47)40(49)52-6-2;1-5-31(44)37-29-17-28(24-10-11-24)30(18-34(29)53-38(37)25-12-14-27(40)15-13-25)43(54(4,50)51)22-36(48)42(3)21-35(47)41-20-23-8-7-9-26(16-23)32(45)19-33(46)39(49)52-6-2/h8-10,13-16,19-22,27,49H,4-7,11-12,17-18,23-25H2,1-3H3,(H,45,52);6-8,11-14,17-20,25,47H,4-5,9-10,15-16,21-23H2,1-3H3,(H,43,50);8-10,13-20,25,47H,6-7,11-12,21-23H2,1-5H3,(H,43,50);7-9,12-15,17-20,23,25,46H,5-6,10-11,16,21-22H2,1-4H3,(H,42,48);7-9,12-19,24,45H,5-6,10-11,20-22H2,1-4H3,(H,41,47)
InChIKeyARMDMUIKFOPXBB-UHFFFAOYSA-N
XLogP32.41
TPSA890.04 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds84
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003871.28
LogP ≤ 532.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 148715349
ethyl 4-[3-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]propanoylamino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 147572956
N-[2-[3-(3-acetylphenyl)propoxy]ethyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide;ethyl 4-[3-[3-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]propyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 157485615
methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
CID 158856357
4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]-2-methylpropanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 147857193
ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 122573138
4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154491320
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate
CID 122573145
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 159269777) is ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C(C)CC(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)C2(CC(=O)CN(c3cc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4cc3C3CC3)S(C)(=O)=O)CCCC2)c1.CCOC(=O)C(=O)C=C(O)c1cccc(CNC(=O)CN(C)C(=O)CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is ARMDMUIKFOPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN2O10S.C41H41FN2O10S.C41H43FN2O10S.C40H41FN2O10S.C39H40FN3O10S/c1-4-35(48)39-33-20-32(27-11-12-27)34(21-38(33)56-40(39)28-13-15-30(44)16-14-28)46(57(3,53)54)25-31(47)23-43(17-6-7-18-43)42(52)45-24-26-9-8-10-29(19-26)36(49)22-37(50)41(51)55-5-2;1-4-33(46)37-31-18-30(25-9-10-25)32(19-36(31)54-38(37)26-11-13-28(42)14-12-26)44(55(3,51)52)23-29(45)21-41(15-16-41)40(50)43-22-24-7-6-8-27(17-24)34(47)20-35(48)39(49)53-5-2;1-6-33(46)37-31-18-30(25-11-12-25)32(19-36(31)54-38(37)26-13-15-28(42)16-14-26)44(55(5,51)52)23-29(45)21-41(3,4)40(50)43-22-24-9-8-10-27(17-24)34(47)20-35(48)39(49)53-7-2;1-5-33(45)37-31-18-30(25-10-11-25)32(19-36(31)53-38(37)26-12-14-28(41)15-13-26)43(54(4,50)51)22-29(44)16-23(3)39(48)42-21-24-8-7-9-27(17-24)34(46)20-35(47)40(49)52-6-2;1-5-31(44)37-29-17-28(24-10-11-24)30(18-34(29)53-38(37)25-12-14-27(40)15-13-25)43(54(4,50)51)22-36(48)42(3)21-35(47)41-20-23-8-7-9-26(16-23)32(45)19-33(46)39(49)52-6-2/h8-10,13-16,19-22,27,49H,4-7,11-12,17-18,23-25H2,1-3H3,(H,45,52);6-8,11-14,17-20,25,47H,4-5,9-10,15-16,21-23H2,1-3H3,(H,43,50);8-10,13-20,25,47H,6-7,11-12,21-23H2,1-5H3,(H,43,50);7-9,12-15,17-20,23,25,46H,5-6,10-11,16,21-22H2,1-4H3,(H,42,48);7-9,12-19,24,45H,5-6,10-11,20-22H2,1-4H3,(H,41,47).
What are the key properties of ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 3871.28 g/mol, XLogP of 32.41, 84 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 159269777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).