5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C211H254N36O33 — CID 158644061

IUPAC5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CC(NC(=O)CN6CCN(CCOc7ccc8cc7COC/C=C/COCc7cccc(c7)-c7ccnc(n7)N8)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCN4CCN(CCCN5CCN(CCOc6ccc7cc6COC/C=C/COCc6cccc(c6)-c6ccnc(n6)N7)CC5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCOCCN4C[C@@H]5C[C@H]4CN5CCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C55H68N10O8.C55H65N9O9.C51H62N10O6.C50H59N7O10/c1-39-10-12-49(52(66)58-39)65-53(67)46-8-5-9-48(51(46)54(65)68)56-16-27-69-29-23-63-35-45-34-44(63)36-64(45)24-30-70-28-21-61-17-19-62(20-18-61)22-31-73-50-13-11-43-33-42(50)38-72-26-3-2-25-71-37-40-6-4-7-41(32-40)47-14-15-57-55(59-43)60-47;1-37-7-11-49(52(66)57-37)64-53(67)46-10-9-44(33-47(46)54(64)68)71-27-23-61-17-14-43(15-18-61)73-45-31-42(32-45)58-51(65)34-63-21-19-62(20-22-63)24-28-72-50-12-8-41-30-40(50)36-70-26-3-2-25-69-35-38-5-4-6-39(29-38)48-13-16-56-55(59-41)60-48;1-37-11-13-45(48(62)54-37)61-49(63)42-9-5-10-44(47(42)50(61)64)52-17-20-59-25-21-57(22-26-59)18-6-19-58-23-27-60(28-24-58)29-32-67-46-14-12-41-34-40(46)36-66-31-3-2-30-65-35-38-7-4-8-39(33-38)43-15-16-53-51(55-41)56-43;1-36-7-11-45(47(58)52-36)57-48(59)42-10-9-41(33-43(42)49(57)60)66-30-29-63-28-27-62-26-25-61-23-19-55-15-17-56(18-16-55)20-24-67-46-12-8-40-32-39(46)35-65-22-3-2-21-64-34-37-5-4-6-38(31-37)44-13-14-51-50(53-40)54-44/h2-9,11,13-15,32-33,44-45,49,56H,1,10,12,16-31,34-38H2,(H,58,66)(H,57,59,60);2-6,8-10,12-13,16,29-30,33,42-43,45,49H,1,7,11,14-15,17-28,31-32,34-36H2,(H,57,66)(H,58,65)(H,56,59,60);2-5,7-10,12,14-16,33-34,45,52H,1,6,11,13,17-32,35-36H2,(H,54,62)(H,53,55,56);2-6,8-10,12-14,31-33,45H,1,7,11,15-30,34-35H2,(H,52,58)(H,51,53,54)/b4*3-2+/t44-,45-,49?;;;/m0.../s1
InChIKeyIATAJQJFRIGHRK-KOTMQZKGSA-N
MW3822.57 g/mol
LogP19.86
Rot. Bonds63

About 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158644061) has the molecular formula C211H254N36O33 and a molecular weight of 3822.57 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID158644061
Molecular FormulaC211H254N36O33
Molecular Weight3822.57 g/mol
Exact Mass3819.93
IUPAC Name5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CC(NC(=O)CN6CCN(CCOc7ccc8cc7COC/C=C/COCc7cccc(c7)-c7ccnc(n7)N8)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCN4CCN(CCCN5CCN(CCOc6ccc7cc6COC/C=C/COCc6cccc(c6)-c6ccnc(n6)N7)CC5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCOCCN4C[C@@H]5C[C@H]4CN5CCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C55H68N10O8.C55H65N9O9.C51H62N10O6.C50H59N7O10/c1-39-10-12-49(52(66)58-39)65-53(67)46-8-5-9-48(51(46)54(65)68)56-16-27-69-29-23-63-35-45-34-44(63)36-64(45)24-30-70-28-21-61-17-19-62(20-18-61)22-31-73-50-13-11-43-33-42(50)38-72-26-3-2-25-71-37-40-6-4-7-41(32-40)47-14-15-57-55(59-43)60-47;1-37-7-11-49(52(66)57-37)64-53(67)46-10-9-44(33-47(46)54(64)68)71-27-23-61-17-14-43(15-18-61)73-45-31-42(32-45)58-51(65)34-63-21-19-62(20-22-63)24-28-72-50-12-8-41-30-40(50)36-70-26-3-2-25-69-35-38-5-4-6-39(29-38)48-13-16-56-55(59-41)60-48;1-37-11-13-45(48(62)54-37)61-49(63)42-9-5-10-44(47(42)50(61)64)52-17-20-59-25-21-57(22-26-59)18-6-19-58-23-27-60(28-24-58)29-32-67-46-14-12-41-34-40(46)36-66-31-3-2-30-65-35-38-7-4-8-39(33-38)43-15-16-53-51(55-41)56-43;1-36-7-11-45(47(58)52-36)57-48(59)42-10-9-41(33-43(42)49(57)60)66-30-29-63-28-27-62-26-25-61-23-19-55-15-17-56(18-16-55)20-24-67-46-12-8-40-32-39(46)35-65-22-3-2-21-64-34-37-5-4-6-38(31-37)44-13-14-51-50(53-40)54-44/h2-9,11,13-15,32-33,44-45,49,56H,1,10,12,16-31,34-38H2,(H,58,66)(H,57,59,60);2-6,8-10,12-13,16,29-30,33,42-43,45,49H,1,7,11,14-15,17-28,31-32,34-36H2,(H,57,66)(H,58,65)(H,56,59,60);2-5,7-10,12,14-16,33-34,45,52H,1,6,11,13,17-32,35-36H2,(H,54,62)(H,53,55,56);2-6,8-10,12-14,31-33,45H,1,7,11,15-30,34-35H2,(H,52,58)(H,51,53,54)/b4*3-2+/t44-,45-,49?;;;/m0.../s1
InChIKeyIATAJQJFRIGHRK-KOTMQZKGSA-N
XLogP19.86
TPSA697.04 Ų
H-Bond Donors11
H-Bond Acceptors60
Rotatable Bonds63
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003822.57
LogP ≤ 519.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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What is the IUPAC name of 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 158644061) is 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CC(NC(=O)CN6CCN(CCOc7ccc8cc7COC/C=C/COCc7cccc(c7)-c7ccnc(n7)N8)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCN4CCN(CCCN5CCN(CCOc6ccc7cc6COC/C=C/COCc6cccc(c6)-c6ccnc(n6)N7)CC5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCOCCN4C[C@@H]5C[C@H]4CN5CCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IATAJQJFRIGHRK-KOTMQZKGSA-N. The full InChI is InChI=1S/C55H68N10O8.C55H65N9O9.C51H62N10O6.C50H59N7O10/c1-39-10-12-49(52(66)58-39)65-53(67)46-8-5-9-48(51(46)54(65)68)56-16-27-69-29-23-63-35-45-34-44(63)36-64(45)24-30-70-28-21-61-17-19-62(20-18-61)22-31-73-50-13-11-43-33-42(50)38-72-26-3-2-25-71-37-40-6-4-7-41(32-40)47-14-15-57-55(59-43)60-47;1-37-7-11-49(52(66)57-37)64-53(67)46-10-9-44(33-47(46)54(64)68)71-27-23-61-17-14-43(15-18-61)73-45-31-42(32-45)58-51(65)34-63-21-19-62(20-22-63)24-28-72-50-12-8-41-30-40(50)36-70-26-3-2-25-69-35-38-5-4-6-39(29-38)48-13-16-56-55(59-41)60-48;1-37-11-13-45(48(62)54-37)61-49(63)42-9-5-10-44(47(42)50(61)64)52-17-20-59-25-21-57(22-26-59)18-6-19-58-23-27-60(28-24-58)29-32-67-46-14-12-41-34-40(46)36-66-31-3-2-30-65-35-38-7-4-8-39(33-38)43-15-16-53-51(55-41)56-43;1-36-7-11-45(47(58)52-36)57-48(59)42-10-9-41(33-43(42)49(57)60)66-30-29-63-28-27-62-26-25-61-23-19-55-15-17-56(18-16-55)20-24-67-46-12-8-40-32-39(46)35-65-22-3-2-21-64-34-37-5-4-6-38(31-37)44-13-14-51-50(53-40)54-44/h2-9,11,13-15,32-33,44-45,49,56H,1,10,12,16-31,34-38H2,(H,58,66)(H,57,59,60);2-6,8-10,12-13,16,29-30,33,42-43,45,49H,1,7,11,14-15,17-28,31-32,34-36H2,(H,57,66)(H,58,65)(H,56,59,60);2-5,7-10,12,14-16,33-34,45,52H,1,6,11,13,17-32,35-36H2,(H,54,62)(H,53,55,56);2-6,8-10,12-14,31-33,45H,1,7,11,15-30,34-35H2,(H,52,58)(H,51,53,54)/b4*3-2+/t44-,45-,49?;;;/m0.../s1.
What are the key properties of 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 3822.57 g/mol, XLogP of 19.86, 63 rotatable bonds, 11 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]-N-[3-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]oxycyclobutyl]acetamide;4-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158644061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).