(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

C244H204N12O40 — CID 159104912

IUPAC(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
SMILESCCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)cc3)cc2)c2cc(C)c(N3C(=O)C=CC3=O)c(CC)c2)cc(C)c1N1C(=O)C=CC1=O.CCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)cc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=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(-c3ccc(C(c4ccc(NC(=O)/C=C/C(=O)O)cc4)c4ccc(NC(=O)/C=C/C(=O)O)cc4)cc3)cc2)cc1.O=C1C=CC(=O)N1c1ccc(C(c2ccc(-c3ccc(C(c4ccc(N5C(=O)C=CC5=O)cc4)c4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C68H68N2O12.C66H58N4O8.C56H44N2O12.C54H34N4O8/c1-9-43-33-51(29-39(5)57(43)37-55(71)21-25-61(75)76)65(52-30-40(6)58(44(10-2)34-52)38-56(72)22-26-62(77)78)49-17-13-47(14-18-49)48-15-19-50(20-16-48)66(53-31-41(7)67(45(11-3)35-53)69-59(73)23-27-63(79)80)54-32-42(8)68(46(12-4)36-54)70-60(74)24-28-64(81)82;1-9-41-33-49(29-37(5)63(41)67-53(71)21-22-54(67)72)61(50-30-38(6)64(42(10-2)34-50)68-55(73)23-24-56(68)74)47-17-13-45(14-18-47)46-15-19-48(20-16-46)62(51-31-39(7)65(43(11-3)35-51)69-57(75)25-26-58(69)76)52-32-40(8)66(44(12-4)36-52)70-59(77)27-28-60(70)78;59-47(25-29-51(63)64)33-35-1-5-39(6-2-35)55(40-7-3-36(4-8-40)34-48(60)26-30-52(65)66)41-13-9-37(10-14-41)38-11-15-42(16-12-38)56(43-17-21-45(22-18-43)57-49(61)27-31-53(67)68)44-19-23-46(24-20-44)58-50(62)28-32-54(69)70;59-45-25-26-46(60)55(45)41-17-9-37(10-18-41)53(38-11-19-42(20-12-38)56-47(61)27-28-48(56)62)35-5-1-33(2-6-35)34-3-7-36(8-4-34)54(39-13-21-43(22-14-39)57-49(63)29-30-50(57)64)40-15-23-44(24-16-40)58-51(65)31-32-52(58)66/h13-36,65-66H,9-12,37-38H2,1-8H3,(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82);13-36,61-62H,9-12H2,1-8H3;1-32,55-56H,33-34H2,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70);1-32,53-54H/b25-21+,26-22+,27-23+,28-24+;;29-25+,30-26+,31-27+,32-28+;
InChIKeyKDTIUSDFNFDEJH-RICATBDJSA-N
MW3944.36 g/mol
LogP38.58
Rot. Bonds72

About (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

(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 (PubChem CID 159104912) has the molecular formula C244H204N12O40 and a molecular weight of 3944.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159104912
Molecular FormulaC244H204N12O40
Molecular Weight3944.36 g/mol
Exact Mass3941.43
IUPAC Name(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
SMILESCCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)cc3)cc2)c2cc(C)c(N3C(=O)C=CC3=O)c(CC)c2)cc(C)c1N1C(=O)C=CC1=O.CCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)cc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=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(-c3ccc(C(c4ccc(NC(=O)/C=C/C(=O)O)cc4)c4ccc(NC(=O)/C=C/C(=O)O)cc4)cc3)cc2)cc1.O=C1C=CC(=O)N1c1ccc(C(c2ccc(-c3ccc(C(c4ccc(N5C(=O)C=CC5=O)cc4)c4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C68H68N2O12.C66H58N4O8.C56H44N2O12.C54H34N4O8/c1-9-43-33-51(29-39(5)57(43)37-55(71)21-25-61(75)76)65(52-30-40(6)58(44(10-2)34-52)38-56(72)22-26-62(77)78)49-17-13-47(14-18-49)48-15-19-50(20-16-48)66(53-31-41(7)67(45(11-3)35-53)69-59(73)23-27-63(79)80)54-32-42(8)68(46(12-4)36-54)70-60(74)24-28-64(81)82;1-9-41-33-49(29-37(5)63(41)67-53(71)21-22-54(67)72)61(50-30-38(6)64(42(10-2)34-50)68-55(73)23-24-56(68)74)47-17-13-45(14-18-47)46-15-19-48(20-16-46)62(51-31-39(7)65(43(11-3)35-51)69-57(75)25-26-58(69)76)52-32-40(8)66(44(12-4)36-52)70-59(77)27-28-60(70)78;59-47(25-29-51(63)64)33-35-1-5-39(6-2-35)55(40-7-3-36(4-8-40)34-48(60)26-30-52(65)66)41-13-9-37(10-14-41)38-11-15-42(16-12-38)56(43-17-21-45(22-18-43)57-49(61)27-31-53(67)68)44-19-23-46(24-20-44)58-50(62)28-32-54(69)70;59-45-25-26-46(60)55(45)41-17-9-37(10-18-41)53(38-11-19-42(20-12-38)56-47(61)27-28-48(56)62)35-5-1-33(2-6-35)34-3-7-36(8-4-34)54(39-13-21-43(22-14-39)57-49(63)29-30-50(57)64)40-15-23-44(24-16-40)58-51(65)31-32-52(58)66/h13-36,65-66H,9-12,37-38H2,1-8H3,(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82);13-36,61-62H,9-12H2,1-8H3;1-32,55-56H,33-34H2,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70);1-32,53-54H/b25-21+,26-22+,27-23+,28-24+;;29-25+,30-26+,31-27+,32-28+;
InChIKeyKDTIUSDFNFDEJH-RICATBDJSA-N
XLogP38.58
TPSA782.12 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds72
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003944.36
LogP ≤ 538.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)c4cc(C)c(N5C(=O)C=CC5=O)c(CC)c4)cc3)cc2)c2cc(C)c(N3C(=O)C=CC3=O)c(CC)c2)cc(C)c1N1C(=O)C=CC1=O.CCc1cc(C(c2ccc(-c3ccc(C(c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)c4cc(C)c(NC(=O)/C=C/C(=O)O)c(CC)c4)cc3)cc2)c2cc(C)c(CC(=O)/C=C/C(=O)O)c(CC)c2)cc(C)c1CC(=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(-c3ccc(C(c4ccc(NC(=O)/C=C/C(=O)O)cc4)c4ccc(NC(=O)/C=C/C(=O)O)cc4)cc3)cc2)cc1.O=C1C=CC(=O)N1c1ccc(C(c2ccc(-c3ccc(C(c4ccc(N5C(=O)C=CC5=O)cc4)c4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)c2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is KDTIUSDFNFDEJH-RICATBDJSA-N. The full InChI is InChI=1S/C68H68N2O12.C66H58N4O8.C56H44N2O12.C54H34N4O8/c1-9-43-33-51(29-39(5)57(43)37-55(71)21-25-61(75)76)65(52-30-40(6)58(44(10-2)34-52)38-56(72)22-26-62(77)78)49-17-13-47(14-18-49)48-15-19-50(20-16-48)66(53-31-41(7)67(45(11-3)35-53)69-59(73)23-27-63(79)80)54-32-42(8)68(46(12-4)36-54)70-60(74)24-28-64(81)82;1-9-41-33-49(29-37(5)63(41)67-53(71)21-22-54(67)72)61(50-30-38(6)64(42(10-2)34-50)68-55(73)23-24-56(68)74)47-17-13-45(14-18-47)46-15-19-48(20-16-46)62(51-31-39(7)65(43(11-3)35-51)69-57(75)25-26-58(69)76)52-32-40(8)66(44(12-4)36-52)70-59(77)27-28-60(70)78;59-47(25-29-51(63)64)33-35-1-5-39(6-2-35)55(40-7-3-36(4-8-40)34-48(60)26-30-52(65)66)41-13-9-37(10-14-41)38-11-15-42(16-12-38)56(43-17-21-45(22-18-43)57-49(61)27-31-53(67)68)44-19-23-46(24-20-44)58-50(62)28-32-54(69)70;59-45-25-26-46(60)55(45)41-17-9-37(10-18-41)53(38-11-19-42(20-12-38)56-47(61)27-28-48(56)62)35-5-1-33(2-6-35)34-3-7-36(8-4-34)54(39-13-21-43(22-14-39)57-49(63)29-30-50(57)64)40-15-23-44(24-16-40)58-51(65)31-32-52(58)66/h13-36,65-66H,9-12,37-38H2,1-8H3,(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82);13-36,61-62H,9-12H2,1-8H3;1-32,55-56H,33-34H2,(H,57,61)(H,58,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70);1-32,53-54H/b25-21+,26-22+,27-23+,28-24+;;29-25+,30-26+,31-27+,32-28+;.
What are the key properties of (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?
(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 has a molecular weight of 3944.36 g/mol, XLogP of 38.58, 72 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159104912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).