(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid

C252H216N4O52 — CID 158814261

IUPAC(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1O)c1ccc(CC(=O)/C=C/C(=O)O)cc1O.CC(c1ccc(CC(=O)/C=C/C(=O)O)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1)c1ccc(-c2ccccc2)cc1.CCc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=O)/C=C/C(=O)O.COc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(CC(=O)/C=C/C(=O)O)c(OC)c2)ccc1CC(=O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2ccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/2C50H40N2O12.C42H42O6.C38H34O8.C36H30O8.C36H30O6/c53-41(21-25-45(57)58)29-31-1-5-33(6-2-31)49(34-7-3-32(4-8-34)30-42(54)22-26-46(59)60)35-9-11-36(12-10-35)50(37-13-17-39(18-14-37)51-43(55)23-27-47(61)62)38-15-19-40(20-16-38)52-44(56)24-28-48(63)64;53-41(20-24-45(57)58)28-31-4-8-33(9-5-31)49(34-10-6-32(7-11-34)29-42(54)21-25-46(59)60)37-2-1-3-38(30-37)50(35-12-16-39(17-13-35)51-43(55)22-26-47(61)62)36-14-18-40(19-15-36)52-44(56)23-27-48(63)64;1-6-29-23-34(21-27(3)38(29)25-36(43)17-19-40(45)46)42(5,33-15-13-32(14-16-33)31-11-9-8-10-12-31)35-22-28(4)39(30(7-2)24-35)26-37(44)18-20-41(47)48;1-38(29-13-9-26(10-14-29)25-7-5-4-6-8-25,30-15-11-27(34(23-30)45-2)21-32(39)17-19-36(41)42)31-16-12-28(35(24-31)46-3)22-33(40)18-20-37(43)44;1-36(27-11-9-26(10-12-27)25-5-3-2-4-6-25,30-15-7-23(21-32(30)39)19-28(37)13-17-34(41)42)31-16-8-24(22-33(31)40)20-29(38)14-18-35(43)44;1-36(31-17-11-28(12-18-31)27-5-3-2-4-6-27,29-13-7-25(8-14-29)23-32(37)19-21-34(39)40)30-15-9-26(10-16-30)24-33(38)20-22-35(41)42/h1-28,49-50H,29-30H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);1-27,30,49-50H,28-29H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);8-24H,6-7,25-26H2,1-5H3,(H,45,46)(H,47,48);4-20,23-24H,21-22H2,1-3H3,(H,41,42)(H,43,44);2-18,21-22,39-40H,19-20H2,1H3,(H,41,42)(H,43,44);2-22H,23-24H2,1H3,(H,39,40)(H,41,42)/b25-21+,26-22+,27-23+,28-24+;24-20+,25-21+,26-22+,27-23+;2*19-17+,20-18+;17-13+,18-14+;21-19+,22-20+
InChIKeyIVBLUEZYZZTGBI-RJFXLGJZSA-N
MW4132.48 g/mol
LogP39.44
Rot. Bonds92

About (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid

(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid (PubChem CID 158814261) has the molecular formula C252H216N4O52 and a molecular weight of 4132.48 g/mol. Its IUPAC name is (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid
PubChem CID158814261
Molecular FormulaC252H216N4O52
Molecular Weight4132.48 g/mol
Exact Mass4129.44
IUPAC Name(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1O)c1ccc(CC(=O)/C=C/C(=O)O)cc1O.CC(c1ccc(CC(=O)/C=C/C(=O)O)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1)c1ccc(-c2ccccc2)cc1.CCc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=O)/C=C/C(=O)O.COc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(CC(=O)/C=C/C(=O)O)c(OC)c2)ccc1CC(=O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2ccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/2C50H40N2O12.C42H42O6.C38H34O8.C36H30O8.C36H30O6/c53-41(21-25-45(57)58)29-31-1-5-33(6-2-31)49(34-7-3-32(4-8-34)30-42(54)22-26-46(59)60)35-9-11-36(12-10-35)50(37-13-17-39(18-14-37)51-43(55)23-27-47(61)62)38-15-19-40(20-16-38)52-44(56)24-28-48(63)64;53-41(20-24-45(57)58)28-31-4-8-33(9-5-31)49(34-10-6-32(7-11-34)29-42(54)21-25-46(59)60)37-2-1-3-38(30-37)50(35-12-16-39(17-13-35)51-43(55)22-26-47(61)62)36-14-18-40(19-15-36)52-44(56)23-27-48(63)64;1-6-29-23-34(21-27(3)38(29)25-36(43)17-19-40(45)46)42(5,33-15-13-32(14-16-33)31-11-9-8-10-12-31)35-22-28(4)39(30(7-2)24-35)26-37(44)18-20-41(47)48;1-38(29-13-9-26(10-14-29)25-7-5-4-6-8-25,30-15-11-27(34(23-30)45-2)21-32(39)17-19-36(41)42)31-16-12-28(35(24-31)46-3)22-33(40)18-20-37(43)44;1-36(27-11-9-26(10-12-27)25-5-3-2-4-6-25,30-15-7-23(21-32(30)39)19-28(37)13-17-34(41)42)31-16-8-24(22-33(31)40)20-29(38)14-18-35(43)44;1-36(31-17-11-28(12-18-31)27-5-3-2-4-6-27,29-13-7-25(8-14-29)23-32(37)19-21-34(39)40)30-15-9-26(10-16-30)24-33(38)20-22-35(41)42/h1-28,49-50H,29-30H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);1-27,30,49-50H,28-29H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);8-24H,6-7,25-26H2,1-5H3,(H,45,46)(H,47,48);4-20,23-24H,21-22H2,1-3H3,(H,41,42)(H,43,44);2-18,21-22,39-40H,19-20H2,1H3,(H,41,42)(H,43,44);2-22H,23-24H2,1H3,(H,39,40)(H,41,42)/b25-21+,26-22+,27-23+,28-24+;24-20+,25-21+,26-22+,27-23+;2*19-17+,20-18+;17-13+,18-14+;21-19+,22-20+
InChIKeyIVBLUEZYZZTGBI-RJFXLGJZSA-N
XLogP39.44
TPSA976.96 Ų
H-Bond Donors22
H-Bond Acceptors36
Rotatable Bonds92
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004132.48
LogP ≤ 539.44
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1036

Analyze (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid
CID 161131395
(E)-5-[4-[[4-[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-ethyl-5-methylphenyl]methyl]phenyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;1-[4-[[4-[4-[bis[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylphenyl]methyl]phenyl]phenyl]-[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]pyrrole-2,5-dione;1-[4-[[4-[4-[bis[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]phenyl]-[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 159104912
(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
CID 155460077
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
CID 155460071
(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
CID 155460086
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
CID 157202015
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100517764
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
CID 155460120
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
CID 161229544

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid?
The IUPAC name of (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid (CID 158814261) is (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid is CC(c1ccc(-c2ccccc2)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1O)c1ccc(CC(=O)/C=C/C(=O)O)cc1O.CC(c1ccc(CC(=O)/C=C/C(=O)O)cc1)(c1ccc(CC(=O)/C=C/C(=O)O)cc1)c1ccc(-c2ccccc2)cc1.CCc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=O)/C=C/C(=O)O.COc1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(CC(=O)/C=C/C(=O)O)c(OC)c2)ccc1CC(=O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2ccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1.
What is the InChIKey of (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid?
The InChIKey is IVBLUEZYZZTGBI-RJFXLGJZSA-N. The full InChI is InChI=1S/2C50H40N2O12.C42H42O6.C38H34O8.C36H30O8.C36H30O6/c53-41(21-25-45(57)58)29-31-1-5-33(6-2-31)49(34-7-3-32(4-8-34)30-42(54)22-26-46(59)60)35-9-11-36(12-10-35)50(37-13-17-39(18-14-37)51-43(55)23-27-47(61)62)38-15-19-40(20-16-38)52-44(56)24-28-48(63)64;53-41(20-24-45(57)58)28-31-4-8-33(9-5-31)49(34-10-6-32(7-11-34)29-42(54)21-25-46(59)60)37-2-1-3-38(30-37)50(35-12-16-39(17-13-35)51-43(55)22-26-47(61)62)36-14-18-40(19-15-36)52-44(56)23-27-48(63)64;1-6-29-23-34(21-27(3)38(29)25-36(43)17-19-40(45)46)42(5,33-15-13-32(14-16-33)31-11-9-8-10-12-31)35-22-28(4)39(30(7-2)24-35)26-37(44)18-20-41(47)48;1-38(29-13-9-26(10-14-29)25-7-5-4-6-8-25,30-15-11-27(34(23-30)45-2)21-32(39)17-19-36(41)42)31-16-12-28(35(24-31)46-3)22-33(40)18-20-37(43)44;1-36(27-11-9-26(10-12-27)25-5-3-2-4-6-25,30-15-7-23(21-32(30)39)19-28(37)13-17-34(41)42)31-16-8-24(22-33(31)40)20-29(38)14-18-35(43)44;1-36(31-17-11-28(12-18-31)27-5-3-2-4-6-27,29-13-7-25(8-14-29)23-32(37)19-21-34(39)40)30-15-9-26(10-16-30)24-33(38)20-22-35(41)42/h1-28,49-50H,29-30H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);1-27,30,49-50H,28-29H2,(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);8-24H,6-7,25-26H2,1-5H3,(H,45,46)(H,47,48);4-20,23-24H,21-22H2,1-3H3,(H,41,42)(H,43,44);2-18,21-22,39-40H,19-20H2,1H3,(H,41,42)(H,43,44);2-22H,23-24H2,1H3,(H,39,40)(H,41,42)/b25-21+,26-22+,27-23+,28-24+;24-20+,25-21+,26-22+,27-23+;2*19-17+,20-18+;17-13+,18-14+;21-19+,22-20+.
What are the key properties of (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid?
(E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid has a molecular weight of 4132.48 g/mol, XLogP of 39.44, 92 rotatable bonds, 22 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-ethyl-5-methylphenyl]-1-(4-phenylphenyl)ethyl]-2-ethyl-6-methylphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-2-hydroxyphenyl]-1-(4-phenylphenyl)ethyl]-3-hydroxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-methoxyphenyl]-1-(4-phenylphenyl)ethyl]-2-methoxyphenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-1-(4-phenylphenyl)ethyl]phenyl]-4-oxopent-2-enoic acid is sourced from PubChem (CID 158814261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).