3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C182H198ClN19O41 — CID 164952745

IUPAC3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC)c1cc(C)c(OC)c(OC)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1ccc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(OC)c1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCOc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C64H74N6O16.C62H70N6O14.C56H54ClN7O11/c1-9-43(40-30-38(2)59(83-8)54(32-40)80-5)62(75)69-29-13-12-20-49(69)64(77)86-51(25-22-39-23-26-52(78-3)53(31-39)79-4)45-17-10-11-21-50(45)84-37-58(73)65-28-15-16-42(71)36-85-60-55(81-6)33-41(34-56(60)82-7)67-68-47-19-14-18-44-46(47)35-70(63(44)76)48-24-27-57(72)66-61(48)74;1-7-44(40-32-38(2)58(79-6)55(34-40)78-5)60(73)67-31-11-10-18-50(67)62(75)82-52(27-20-39-21-28-53(76-3)54(33-39)77-4)46-15-8-9-19-51(46)81-37-57(71)63-30-13-14-42(69)36-80-43-24-22-41(23-25-43)65-66-48-17-12-16-45-47(48)35-68(61(45)74)49-26-29-56(70)64-59(49)72;1-33-16-17-34(42(57)24-33)18-20-47(66)40-25-35(29-62-22-9-10-37(30-62)64-45-15-5-4-13-44(45)58-56(64)71)49(28-48(40)67)74-23-7-6-11-38(65)32-75-53-50(72-2)26-36(27-51(53)73-3)60-61-43-14-8-12-39-41(43)31-63(55(39)70)46-19-21-52(68)59-54(46)69/h10-11,14,17-19,21,23,26,30-34,43,48-49,51H,9,12-13,15-16,20,22,24-25,27-29,35-37H2,1-8H3,(H,65,73)(H,66,72,74);8-9,12,15-17,19,21-25,28,32-34,44,49-50,52H,7,10-11,13-14,18,20,26-27,29-31,35-37H2,1-6H3,(H,63,71)(H,64,70,72);4-5,8,10,12-18,20,24-28,46,67H,6-7,9,11,19,21-23,29-32H2,1-3H3,(H,58,71)(H,59,68,69)/b68-67+;66-65+;20-18+,61-60+/t43-,48?,49-,51+;44-,49?,50-,52+;/m00./s1
InChIKeyATKUIFZWXQERDB-JAMQESAOSA-N
MW3343.13 g/mol
LogP26.89
Rot. Bonds74

About 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 164952745) has the molecular formula C182H198ClN19O41 and a molecular weight of 3343.13 g/mol. Its IUPAC name is 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID164952745
Molecular FormulaC182H198ClN19O41
Molecular Weight3343.13 g/mol
Exact Mass3340.37
IUPAC Name3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC)c1cc(C)c(OC)c(OC)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1ccc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(OC)c1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCOc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C64H74N6O16.C62H70N6O14.C56H54ClN7O11/c1-9-43(40-30-38(2)59(83-8)54(32-40)80-5)62(75)69-29-13-12-20-49(69)64(77)86-51(25-22-39-23-26-52(78-3)53(31-39)79-4)45-17-10-11-21-50(45)84-37-58(73)65-28-15-16-42(71)36-85-60-55(81-6)33-41(34-56(60)82-7)67-68-47-19-14-18-44-46(47)35-70(63(44)76)48-24-27-57(72)66-61(48)74;1-7-44(40-32-38(2)58(79-6)55(34-40)78-5)60(73)67-31-11-10-18-50(67)62(75)82-52(27-20-39-21-28-53(76-3)54(33-39)77-4)46-15-8-9-19-51(46)81-37-57(71)63-30-13-14-42(69)36-80-43-24-22-41(23-25-43)65-66-48-17-12-16-45-47(48)35-68(61(45)74)49-26-29-56(70)64-59(49)72;1-33-16-17-34(42(57)24-33)18-20-47(66)40-25-35(29-62-22-9-10-37(30-62)64-45-15-5-4-13-44(45)58-56(64)71)49(28-48(40)67)74-23-7-6-11-38(65)32-75-53-50(72-2)26-36(27-51(53)73-3)60-61-43-14-8-12-39-41(43)31-63(55(39)70)46-19-21-52(68)59-54(46)69/h10-11,14,17-19,21,23,26,30-34,43,48-49,51H,9,12-13,15-16,20,22,24-25,27-29,35-37H2,1-8H3,(H,65,73)(H,66,72,74);8-9,12,15-17,19,21-25,28,32-34,44,49-50,52H,7,10-11,13-14,18,20,26-27,29-31,35-37H2,1-6H3,(H,63,71)(H,64,70,72);4-5,8,10,12-18,20,24-28,46,67H,6-7,9,11,19,21-23,29-32H2,1-3H3,(H,58,71)(H,59,68,69)/b68-67+;66-65+;20-18+,61-60+/t43-,48?,49-,51+;44-,49?,50-,52+;/m00./s1
InChIKeyATKUIFZWXQERDB-JAMQESAOSA-N
XLogP26.89
TPSA720.70 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds74
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003343.13
LogP ≤ 526.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 164952745) is 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC)c1cc(C)c(OC)c(OC)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCC(=O)COc1ccc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(OC)c1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCOc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is ATKUIFZWXQERDB-JAMQESAOSA-N. The full InChI is InChI=1S/C64H74N6O16.C62H70N6O14.C56H54ClN7O11/c1-9-43(40-30-38(2)59(83-8)54(32-40)80-5)62(75)69-29-13-12-20-49(69)64(77)86-51(25-22-39-23-26-52(78-3)53(31-39)79-4)45-17-10-11-21-50(45)84-37-58(73)65-28-15-16-42(71)36-85-60-55(81-6)33-41(34-56(60)82-7)67-68-47-19-14-18-44-46(47)35-70(63(44)76)48-24-27-57(72)66-61(48)74;1-7-44(40-32-38(2)58(79-6)55(34-40)78-5)60(73)67-31-11-10-18-50(67)62(75)82-52(27-20-39-21-28-53(76-3)54(33-39)77-4)46-15-8-9-19-51(46)81-37-57(71)63-30-13-14-42(69)36-80-43-24-22-41(23-25-43)65-66-48-17-12-16-45-47(48)35-68(61(45)74)49-26-29-56(70)64-59(49)72;1-33-16-17-34(42(57)24-33)18-20-47(66)40-25-35(29-62-22-9-10-37(30-62)64-45-15-5-4-13-44(45)58-56(64)71)49(28-48(40)67)74-23-7-6-11-38(65)32-75-53-50(72-2)26-36(27-51(53)73-3)60-61-43-14-8-12-39-41(43)31-63(55(39)70)46-19-21-52(68)59-54(46)69/h10-11,14,17-19,21,23,26,30-34,43,48-49,51H,9,12-13,15-16,20,22,24-25,27-29,35-37H2,1-8H3,(H,65,73)(H,66,72,74);8-9,12,15-17,19,21-25,28,32-34,44,49-50,52H,7,10-11,13-14,18,20,26-27,29-31,35-37H2,1-6H3,(H,63,71)(H,64,70,72);4-5,8,10,12-18,20,24-28,46,67H,6-7,9,11,19,21-23,29-32H2,1-3H3,(H,58,71)(H,59,68,69)/b68-67+;66-65+;20-18+,61-60+/t43-,48?,49-,51+;44-,49?,50-,52+;/m00./s1.
What are the key properties of 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?
3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 3343.13 g/mol, XLogP of 26.89, 74 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[6-[4-[(E)-3-(2-chloro-4-methylphenyl)prop-2-enoyl]-5-hydroxy-2-[[5-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenoxy]-2-oxohexoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 164952745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).