2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

C177H154N12O63 — CID 160693214

IUPAC2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(CCC(C)CC(C)(C)Cn1c(=O)c3cc4c(=O)n(CN5C(=O)c6cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc6C5=O)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(Cn1c(=O)c3cc4c(=O)n(C5CC(C)(C)CC(C)(CN6C(=O)c7cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc7C6=O)C5)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O
InChIInChI=1S/C76H70N4O23.C51H42N4O20.C50H42N4O20/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2;1-6-36(56)72-8-10-74-48(70)34-16-28-26(14-32(34)46(66)67)38(58)52(39(28)59)21-51(5)19-23(18-50(3,4)20-51)55-44(64)30-12-24-25(13-31(30)45(55)65)41(61)53(40(24)60)22-54-42(62)27-15-33(47(68)69)35(17-29(27)43(54)63)49(71)75-11-9-73-37(57)7-2;1-6-36(55)71-10-12-73-48(69)34-18-30-28(16-32(34)46(65)66)38(57)51(39(30)58)9-8-23(3)20-50(4,5)21-52-40(59)24-14-26-27(15-25(24)41(52)60)43(62)53(42(26)61)22-54-44(63)29-17-33(47(67)68)35(19-31(29)45(54)64)49(70)74-13-11-72-37(56)7-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94);6-7,12-17,23H,1-2,8-11,18-22H2,3-5H3,(H,66,67)(H,68,69);6-7,14-19,23H,1-2,8-13,20-22H2,3-5H3,(H,65,66)(H,67,68)
InChIKeyRPRDOSSXNBEGEO-UHFFFAOYSA-N
MW3457.20 g/mol
LogP15.36
Rot. Bonds70

About 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (PubChem CID 160693214) has the molecular formula C177H154N12O63 and a molecular weight of 3457.20 g/mol. Its IUPAC name is 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
PubChem CID160693214
Molecular FormulaC177H154N12O63
Molecular Weight3457.20 g/mol
Exact Mass3454.92
IUPAC Name2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(CCC(C)CC(C)(C)Cn1c(=O)c3cc4c(=O)n(CN5C(=O)c6cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc6C5=O)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(Cn1c(=O)c3cc4c(=O)n(C5CC(C)(C)CC(C)(CN6C(=O)c7cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc7C6=O)C5)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O
InChIInChI=1S/C76H70N4O23.C51H42N4O20.C50H42N4O20/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2;1-6-36(56)72-8-10-74-48(70)34-16-28-26(14-32(34)46(66)67)38(58)52(39(28)59)21-51(5)19-23(18-50(3,4)20-51)55-44(64)30-12-24-25(13-31(30)45(55)65)41(61)53(40(24)60)22-54-42(62)27-15-33(47(68)69)35(17-29(27)43(54)63)49(71)75-11-9-73-37(57)7-2;1-6-36(55)71-10-12-73-48(69)34-18-30-28(16-32(34)46(65)66)38(57)51(39(30)58)9-8-23(3)20-50(4,5)21-52-40(59)24-14-26-27(15-25(24)41(52)60)43(62)53(42(26)61)22-54-44(63)29-17-33(47(67)68)35(19-31(29)45(54)64)49(70)74-13-11-72-37(56)7-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94);6-7,12-17,23H,1-2,8-11,18-22H2,3-5H3,(H,66,67)(H,68,69);6-7,14-19,23H,1-2,8-13,20-22H2,3-5H3,(H,65,66)(H,67,68)
InChIKeyRPRDOSSXNBEGEO-UHFFFAOYSA-N
XLogP15.36
TPSA1022.41 Ų
H-Bond Donors6
H-Bond Acceptors61
Rotatable Bonds70
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003457.20
LogP ≤ 515.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The IUPAC name of 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (CID 160693214) is 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is C=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(CCC(C)CC(C)(C)Cn1c(=O)c3cc4c(=O)n(CN5C(=O)c6cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc6C5=O)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(Cn1c(=O)c3cc4c(=O)n(C5CC(C)(C)CC(C)(CN6C(=O)c7cc(C(=O)O)c(C(=O)OCCOC(=O)C=C)cc7C6=O)C5)c(=O)c4cc3c1=O)C2=O.C=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O.
What is the InChIKey of 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The InChIKey is RPRDOSSXNBEGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N4O23.C51H42N4O20.C50H42N4O20/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2;1-6-36(56)72-8-10-74-48(70)34-16-28-26(14-32(34)46(66)67)38(58)52(39(28)59)21-51(5)19-23(18-50(3,4)20-51)55-44(64)30-12-24-25(13-31(30)45(55)65)41(61)53(40(24)60)22-54-42(62)27-15-33(47(68)69)35(17-29(27)43(54)63)49(71)75-11-9-73-37(57)7-2;1-6-36(55)71-10-12-73-48(69)34-18-30-28(16-32(34)46(65)66)38(57)51(39(30)58)9-8-23(3)20-50(4,5)21-52-40(59)24-14-26-27(15-25(24)41(52)60)43(62)53(42(26)61)22-54-44(63)29-17-33(47(67)68)35(19-31(29)45(54)64)49(70)74-13-11-72-37(56)7-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94);6-7,12-17,23H,1-2,8-11,18-22H2,3-5H3,(H,66,67)(H,68,69);6-7,14-19,23H,1-2,8-13,20-22H2,3-5H3,(H,65,66)(H,67,68).
What are the key properties of 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid has a molecular weight of 3457.20 g/mol, XLogP of 15.36, 70 rotatable bonds, 6 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;2-[6-[2-[[5-carboxy-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindol-2-yl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3,5,5-trimethylhexyl]-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid;4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 160693214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).