(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C139H171Cl3N22O24S — CID 164958310

IUPAC(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESC=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)CCOCCOCCCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1)C(C)(C)C.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCOCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C54H72ClN7O7S.C44H52ClN7O9.C41H47ClN8O8/c1-34-28-47(65)49-48(34)51(57-32-56-49)60-20-22-61(23-21-60)52(66)44(39-15-17-41(55)18-16-39)10-8-9-24-68-26-27-69-25-19-42(63)29-45(54(5,6)7)53(67)62-31-43(64)30-46(62)36(3)59-35(2)38-11-13-40(14-12-38)50-37(4)58-33-70-50;1-27-23-28(2)39-37(27)40(48-26-47-39)50-15-17-51(18-16-50)42(56)33(29-8-10-30(45)11-9-29)24-46-14-20-60-22-21-59-19-4-5-31(53)25-61-35-7-3-6-32-38(35)44(58)52(43(32)57)34-12-13-36(54)49-41(34)55;1-24-20-25(2)36-34(24)37(46-23-45-36)48-14-16-49(17-15-48)39(54)29(26-6-8-27(42)9-7-26)21-43-12-18-57-19-13-44-33(52)22-58-31-5-3-4-28-35(31)41(56)50(40(28)55)30-10-11-32(51)47-38(30)53/h11-18,32-35,43-47,59,64-65H,3,8-10,19-31H2,1-2,4-7H3;3,6-11,26-28,33-34,46H,4-5,12-25H2,1-2H3,(H,49,54,55);3-9,23-25,29-30,43H,10-22H2,1-2H3,(H,44,52)(H,47,51,53)/t34-,35+,43-,44-,45-,46+,47-;27-,28-,33-,34?;24-,25-,29-,30?/m111/s1
InChIKeyBLZLGPOPUDPBTO-BKCUNDRTSA-N
MW2672.45 g/mol
LogP14.58
Rot. Bonds56

About (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 164958310) has the molecular formula C139H171Cl3N22O24S and a molecular weight of 2672.45 g/mol. Its IUPAC name is (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID164958310
Molecular FormulaC139H171Cl3N22O24S
Molecular Weight2672.45 g/mol
Exact Mass2669.16
IUPAC Name(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESC=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)CCOCCOCCCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1)C(C)(C)C.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCOCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C54H72ClN7O7S.C44H52ClN7O9.C41H47ClN8O8/c1-34-28-47(65)49-48(34)51(57-32-56-49)60-20-22-61(23-21-60)52(66)44(39-15-17-41(55)18-16-39)10-8-9-24-68-26-27-69-25-19-42(63)29-45(54(5,6)7)53(67)62-31-43(64)30-46(62)36(3)59-35(2)38-11-13-40(14-12-38)50-37(4)58-33-70-50;1-27-23-28(2)39-37(27)40(48-26-47-39)50-15-17-51(18-16-50)42(56)33(29-8-10-30(45)11-9-29)24-46-14-20-60-22-21-59-19-4-5-31(53)25-61-35-7-3-6-32-38(35)44(58)52(43(32)57)34-12-13-36(54)49-41(34)55;1-24-20-25(2)36-34(24)37(46-23-45-36)48-14-16-49(17-15-48)39(54)29(26-6-8-27(42)9-7-26)21-43-12-18-57-19-13-44-33(52)22-58-31-5-3-4-28-35(31)41(56)50(40(28)55)30-10-11-32(51)47-38(30)53/h11-18,32-35,43-47,59,64-65H,3,8-10,19-31H2,1-2,4-7H3;3,6-11,26-28,33-34,46H,4-5,12-25H2,1-2H3,(H,49,54,55);3-9,23-25,29-30,43H,10-22H2,1-2H3,(H,44,52)(H,47,51,53)/t34-,35+,43-,44-,45-,46+,47-;27-,28-,33-,34?;24-,25-,29-,30?/m111/s1
InChIKeyBLZLGPOPUDPBTO-BKCUNDRTSA-N
XLogP14.58
TPSA552.69 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds56
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002672.45
LogP ≤ 514.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 164958310) is (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)CCOCCOCCCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1)C(C)(C)C.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1.C[C@@H]1C[C@@H](C)c2c1ncnc2N1CCN(C(=O)[C@H](CNCCOCCOCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is BLZLGPOPUDPBTO-BKCUNDRTSA-N. The full InChI is InChI=1S/C54H72ClN7O7S.C44H52ClN7O9.C41H47ClN8O8/c1-34-28-47(65)49-48(34)51(57-32-56-49)60-20-22-61(23-21-60)52(66)44(39-15-17-41(55)18-16-39)10-8-9-24-68-26-27-69-25-19-42(63)29-45(54(5,6)7)53(67)62-31-43(64)30-46(62)36(3)59-35(2)38-11-13-40(14-12-38)50-37(4)58-33-70-50;1-27-23-28(2)39-37(27)40(48-26-47-39)50-15-17-51(18-16-50)42(56)33(29-8-10-30(45)11-9-29)24-46-14-20-60-22-21-59-19-4-5-31(53)25-61-35-7-3-6-32-38(35)44(58)52(43(32)57)34-12-13-36(54)49-41(34)55;1-24-20-25(2)36-34(24)37(46-23-45-36)48-14-16-49(17-15-48)39(54)29(26-6-8-27(42)9-7-26)21-43-12-18-57-19-13-44-33(52)22-58-31-5-3-4-28-35(31)41(56)50(40(28)55)30-10-11-32(51)47-38(30)53/h11-18,32-35,43-47,59,64-65H,3,8-10,19-31H2,1-2,4-7H3;3,6-11,26-28,33-34,46H,4-5,12-25H2,1-2H3,(H,49,54,55);3-9,23-25,29-30,43H,10-22H2,1-2H3,(H,44,52)(H,47,51,53)/t34-,35+,43-,44-,45-,46+,47-;27-,28-,33-,34?;24-,25-,29-,30?/m111/s1.
What are the key properties of (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
(2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 2672.45 g/mol, XLogP of 14.58, 56 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-6-[2-[(5R)-5-(4-chlorophenyl)-6-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]hexane-1,4-dione;4-[5-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[2-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 164958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).