4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate

C233H352N46O47 — CID 157246502

IUPAC4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)CC4)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN6C(=O)CC(C)C6=O)C(C)C)cc5)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCn5cc(CNC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12
InChIInChI=1S/C55H77N11O9.2C48H76N8O12.C48H74N8O11.C34H49N11O3/c1-6-7-8-19-58-50-49-46(61-53(56)62-50)17-21-65(49)34-42-16-15-41(29-37(42)4)33-63-22-24-64(25-23-63)55(73)75-35-40-13-11-39(12-14-40)31-47(68)45(10-9-20-59-54(57)72)60-51(70)44(36(2)3)32-43(67)18-27-74-28-26-66-48(69)30-38(5)52(66)71;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)45(59)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-51-43(57)11-14-50-44(58)33-37(2)47(60)61;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)44(58)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-50-43(57)11-14-51-47(61)37(2)33-45(59)60;1-4-5-6-7-8-40-46-41(52-48(49)51-40)11-15-55(46)36-39-10-9-38(34-42(39)61-3)35-53-17-19-54(20-18-53)44(58)13-21-62-23-25-64-27-29-66-31-32-67-30-28-65-26-24-63-22-14-50-43(57)12-16-56-45(59)33-37(2)47(56)60;1-4-5-6-10-36-32-31-29(38-34(35)39-32)9-11-44(31)22-27-8-7-26(18-24(27)2)21-43-14-12-42(13-15-43)16-17-45-23-28(40-41-45)20-37-30(46)19-25(3)33(47)48/h11-17,21,29,36,38,44-45H,6-10,18-20,22-28,30-35H2,1-5H3,(H,60,70)(H3,57,59,72)(H3,56,58,61,62);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,58)(H,51,57)(H,60,61)(H2,49,52,53);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,57)(H,51,61)(H,59,60)(H2,49,52,53);9-11,15,34,37H,4-8,12-14,16-33,35-36H2,1-3H3,(H,50,57)(H2,49,51,52);7-9,11,18,23,25H,4-6,10,12-17,19-22H2,1-3H3,(H,37,46)(H,47,48)(H3,35,36,38,39)/t38?,44-,45-;;;;/m0..../s1
InChIKeyAVVILIIQEGXGKF-ZTTWDURJSA-N
MW4549.65 g/mol
LogP17.96
Rot. Bonds154

About 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate

4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 157246502) has the molecular formula C233H352N46O47 and a molecular weight of 4549.65 g/mol. Its IUPAC name is 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID157246502
Molecular FormulaC233H352N46O47
Molecular Weight4549.65 g/mol
Exact Mass4546.66
IUPAC Name4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)CC4)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN6C(=O)CC(C)C6=O)C(C)C)cc5)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCn5cc(CNC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12
InChIInChI=1S/C55H77N11O9.2C48H76N8O12.C48H74N8O11.C34H49N11O3/c1-6-7-8-19-58-50-49-46(61-53(56)62-50)17-21-65(49)34-42-16-15-41(29-37(42)4)33-63-22-24-64(25-23-63)55(73)75-35-40-13-11-39(12-14-40)31-47(68)45(10-9-20-59-54(57)72)60-51(70)44(36(2)3)32-43(67)18-27-74-28-26-66-48(69)30-38(5)52(66)71;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)45(59)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-51-43(57)11-14-50-44(58)33-37(2)47(60)61;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)44(58)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-50-43(57)11-14-51-47(61)37(2)33-45(59)60;1-4-5-6-7-8-40-46-41(52-48(49)51-40)11-15-55(46)36-39-10-9-38(34-42(39)61-3)35-53-17-19-54(20-18-53)44(58)13-21-62-23-25-64-27-29-66-31-32-67-30-28-65-26-24-63-22-14-50-43(57)12-16-56-45(59)33-37(2)47(56)60;1-4-5-6-10-36-32-31-29(38-34(35)39-32)9-11-44(31)22-27-8-7-26(18-24(27)2)21-43-14-12-42(13-15-43)16-17-45-23-28(40-41-45)20-37-30(46)19-25(3)33(47)48/h11-17,21,29,36,38,44-45H,6-10,18-20,22-28,30-35H2,1-5H3,(H,60,70)(H3,57,59,72)(H3,56,58,61,62);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,58)(H,51,57)(H,60,61)(H2,49,52,53);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,57)(H,51,61)(H,59,60)(H2,49,52,53);9-11,15,34,37H,4-8,12-14,16-33,35-36H2,1-3H3,(H,50,57)(H2,49,51,52);7-9,11,18,23,25H,4-6,10,12-17,19-22H2,1-3H3,(H,37,46)(H,47,48)(H3,35,36,38,39)/t38?,44-,45-;;;;/m0..../s1
InChIKeyAVVILIIQEGXGKF-ZTTWDURJSA-N
XLogP17.96
TPSA1131.01 Ų
H-Bond Donors19
H-Bond Acceptors75
Rotatable Bonds154
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004549.65
LogP ≤ 517.96
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1075

Analyze 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate (CID 157246502) is 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate is CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(C)C5=O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O)CC4)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN6C(=O)CC(C)C6=O)C(C)C)cc5)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCn5cc(CNC(=O)CC(C)C(=O)O)nn5)CC4)cc3C)c12.
What is the InChIKey of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AVVILIIQEGXGKF-ZTTWDURJSA-N. The full InChI is InChI=1S/C55H77N11O9.2C48H76N8O12.C48H74N8O11.C34H49N11O3/c1-6-7-8-19-58-50-49-46(61-53(56)62-50)17-21-65(49)34-42-16-15-41(29-37(42)4)33-63-22-24-64(25-23-63)55(73)75-35-40-13-11-39(12-14-40)31-47(68)45(10-9-20-59-54(57)72)60-51(70)44(36(2)3)32-43(67)18-27-74-28-26-66-48(69)30-38(5)52(66)71;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)45(59)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-51-43(57)11-14-50-44(58)33-37(2)47(60)61;1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)44(58)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-50-43(57)11-14-51-47(61)37(2)33-45(59)60;1-4-5-6-7-8-40-46-41(52-48(49)51-40)11-15-55(46)36-39-10-9-38(34-42(39)61-3)35-53-17-19-54(20-18-53)44(58)13-21-62-23-25-64-27-29-66-31-32-67-30-28-65-26-24-63-22-14-50-43(57)12-16-56-45(59)33-37(2)47(56)60;1-4-5-6-10-36-32-31-29(38-34(35)39-32)9-11-44(31)22-27-8-7-26(18-24(27)2)21-43-14-12-42(13-15-43)16-17-45-23-28(40-41-45)20-37-30(46)19-25(3)33(47)48/h11-17,21,29,36,38,44-45H,6-10,18-20,22-28,30-35H2,1-5H3,(H,60,70)(H3,57,59,72)(H3,56,58,61,62);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,58)(H,51,57)(H,60,61)(H2,49,52,53);9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,57)(H,51,61)(H,59,60)(H2,49,52,53);9-11,15,34,37H,4-8,12-14,16-33,35-36H2,1-3H3,(H,50,57)(H2,49,51,52);7-9,11,18,23,25H,4-6,10,12-17,19-22H2,1-3H3,(H,37,46)(H,47,48)(H3,35,36,38,39)/t38?,44-,45-;;;;/m0..../s1.
What are the key properties of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate?
4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 4549.65 g/mol, XLogP of 17.96, 154 rotatable bonds, 19 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 157246502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).