N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

C200H288F3N29O43 — CID 167709199

IUPACN-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
SMILESCC(=O)NCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CCOCCOCCOCCC(=O)NCc1cnc(N2CCN(c3ccc(-n4c(=O)n(C)c5cnc6ccc(-c7ccc(OC)nc7)cc6c54)cc3C(F)(F)F)CC2)nc1.CCOCCOCCOCCNC(=O)CON=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)N2CCc3nc(N4CCN(c5ncc(C)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChIInChI=1S/C69H103N9O14.C61H101N3O17.C42H46F3N9O6.C28H38N8O6/c1-42-17-13-12-14-18-44(3)57(87-9)35-52-22-20-49(8)69(86,92-52)64(83)65(84)78-25-16-15-19-54(78)66(85)91-58(46(5)33-50-21-23-55(79)59(34-50)88-10)36-56(80)45(4)32-48(7)62(82)63(89-11)61(47(6)31-42)74-90-41-60(81)77-26-24-53-51(40-77)39-72-68(73-53)76-29-27-75(28-30-76)67-70-37-43(2)38-71-67;1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11;1-4-58-17-18-60-20-19-59-16-11-37(55)47-23-28-24-49-40(50-25-28)53-14-12-52(13-15-53)35-9-7-31(22-33(35)42(43,44)45)54-39-32-21-29(30-6-10-38(57-3)48-26-30)5-8-34(32)46-27-36(39)51(2)41(54)56;1-19(37)31-9-12-40-14-16-41-15-13-39-11-8-21(38)5-3-2-4-10-36-27-24(26(29)32-18-33-27)25(35-36)20-6-7-23-22(17-20)34-28(30)42-23/h12-14,17-18,32,37-39,42,45-47,49-50,52,54-59,62-63,79-80,82,86H,15-16,19-31,33-36,40-41H2,1-11H3;13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67);5-10,21-22,24-27H,4,11-20,23H2,1-3H3,(H,47,55);6-7,17-18H,2-5,8-16H2,1H3,(H2,30,34)(H,31,37)(H2,29,32,33)/b14-12-,17-13-,44-18-,48-32-,74-61?;15-13+,18-14-,40-19+,44-33-,63-55?;;/t42-,45-,46-,47-,49-,50+,52+,54+,55-,56-,57+,58+,59-,62-,63+,69-;39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-;;/m11../s1
InChIKeyZOHXHGIFPOINPW-MYNZXVFLSA-N
MW3843.66 g/mol
LogP20.20
Rot. Bonds66

About N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (PubChem CID 167709199) has the molecular formula C200H288F3N29O43 and a molecular weight of 3843.66 g/mol. Its IUPAC name is N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

Molecular Properties

Compound NameN-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
PubChem CID167709199
Molecular FormulaC200H288F3N29O43
Molecular Weight3843.66 g/mol
Exact Mass3841.12
IUPAC NameN-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
SMILESCC(=O)NCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CCOCCOCCOCCC(=O)NCc1cnc(N2CCN(c3ccc(-n4c(=O)n(C)c5cnc6ccc(-c7ccc(OC)nc7)cc6c54)cc3C(F)(F)F)CC2)nc1.CCOCCOCCOCCNC(=O)CON=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)N2CCc3nc(N4CCN(c5ncc(C)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChIInChI=1S/C69H103N9O14.C61H101N3O17.C42H46F3N9O6.C28H38N8O6/c1-42-17-13-12-14-18-44(3)57(87-9)35-52-22-20-49(8)69(86,92-52)64(83)65(84)78-25-16-15-19-54(78)66(85)91-58(46(5)33-50-21-23-55(79)59(34-50)88-10)36-56(80)45(4)32-48(7)62(82)63(89-11)61(47(6)31-42)74-90-41-60(81)77-26-24-53-51(40-77)39-72-68(73-53)76-29-27-75(28-30-76)67-70-37-43(2)38-71-67;1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11;1-4-58-17-18-60-20-19-59-16-11-37(55)47-23-28-24-49-40(50-25-28)53-14-12-52(13-15-53)35-9-7-31(22-33(35)42(43,44)45)54-39-32-21-29(30-6-10-38(57-3)48-26-30)5-8-34(32)46-27-36(39)51(2)41(54)56;1-19(37)31-9-12-40-14-16-41-15-13-39-11-8-21(38)5-3-2-4-10-36-27-24(26(29)32-18-33-27)25(35-36)20-6-7-23-22(17-20)34-28(30)42-23/h12-14,17-18,32,37-39,42,45-47,49-50,52,54-59,62-63,79-80,82,86H,15-16,19-31,33-36,40-41H2,1-11H3;13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67);5-10,21-22,24-27H,4,11-20,23H2,1-3H3,(H,47,55);6-7,17-18H,2-5,8-16H2,1H3,(H2,30,34)(H,31,37)(H2,29,32,33)/b14-12-,17-13-,44-18-,48-32-,74-61?;15-13+,18-14-,40-19+,44-33-,63-55?;;/t42-,45-,46-,47-,49-,50+,52+,54+,55-,56-,57+,58+,59-,62-,63+,69-;39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-;;/m11../s1
InChIKeyZOHXHGIFPOINPW-MYNZXVFLSA-N
XLogP20.20
TPSA887.88 Ų
H-Bond Donors13
H-Bond Acceptors66
Rotatable Bonds66
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003843.66
LogP ≤ 520.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1066

Analyze N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione with MolForge

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What is the IUPAC name of N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?
The IUPAC name of N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (CID 167709199) is N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.
What is the SMILES notation for N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?
The canonical SMILES for N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is CC(=O)NCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CCOCCOCCOCCC(=O)NCc1cnc(N2CCN(c3ccc(-n4c(=O)n(C)c5cnc6ccc(-c7ccc(OC)nc7)cc6c54)cc3C(F)(F)F)CC2)nc1.CCOCCOCCOCCNC(=O)CON=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)N2CCc3nc(N4CCN(c5ncc(C)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.
What is the InChIKey of N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?
The InChIKey is ZOHXHGIFPOINPW-MYNZXVFLSA-N. The full InChI is InChI=1S/C69H103N9O14.C61H101N3O17.C42H46F3N9O6.C28H38N8O6/c1-42-17-13-12-14-18-44(3)57(87-9)35-52-22-20-49(8)69(86,92-52)64(83)65(84)78-25-16-15-19-54(78)66(85)91-58(46(5)33-50-21-23-55(79)59(34-50)88-10)36-56(80)45(4)32-48(7)62(82)63(89-11)61(47(6)31-42)74-90-41-60(81)77-26-24-53-51(40-77)39-72-68(73-53)76-29-27-75(28-30-76)67-70-37-43(2)38-71-67;1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11;1-4-58-17-18-60-20-19-59-16-11-37(55)47-23-28-24-49-40(50-25-28)53-14-12-52(13-15-53)35-9-7-31(22-33(35)42(43,44)45)54-39-32-21-29(30-6-10-38(57-3)48-26-30)5-8-34(32)46-27-36(39)51(2)41(54)56;1-19(37)31-9-12-40-14-16-41-15-13-39-11-8-21(38)5-3-2-4-10-36-27-24(26(29)32-18-33-27)25(35-36)20-6-7-23-22(17-20)34-28(30)42-23/h12-14,17-18,32,37-39,42,45-47,49-50,52,54-59,62-63,79-80,82,86H,15-16,19-31,33-36,40-41H2,1-11H3;13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67);5-10,21-22,24-27H,4,11-20,23H2,1-3H3,(H,47,55);6-7,17-18H,2-5,8-16H2,1H3,(H2,30,34)(H,31,37)(H2,29,32,33)/b14-12-,17-13-,44-18-,48-32-,74-61?;15-13+,18-14-,40-19+,44-33-,63-55?;;/t42-,45-,46-,47-,49-,50+,52+,54+,55-,56-,57+,58+,59-,62-,63+,69-;39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-;;/m11../s1.
What are the key properties of N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?
N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione has a molecular weight of 3843.66 g/mol, XLogP of 20.20, 66 rotatable bonds, 13 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethyl]acetamide;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide;3-[2-(2-ethoxyethoxy)ethoxy]-N-[[2-[4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]propanamide;(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]imino-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is sourced from PubChem (CID 167709199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).