tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C146H165Cl4N19O16S4 — CID 162155007

IUPACtert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCCCC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H46ClN5O5S.C37H42ClN5O4S.C35H38ClN5O4S.C35H39ClN4O3S/c1-10-48-36(46)32(49-38(3,4)5)29-22(2)19-27-33(30(29)24-11-13-25(40)14-12-24)51-35(43-27)28-20-41-34-31(42-28)26(21-44(34)9)23-15-17-45(18-16-23)37(47)50-39(6,7)8;1-7-46-36(44)32(47-37(3,4)5)29-21(2)16-27-33(30(29)23-8-10-24(38)11-9-23)48-35(41-27)28-17-39-34-31(40-28)26(18-42(34)6)22-12-14-43(15-13-22)25-19-45-20-25;1-19-14-25-31(28(21-6-8-22(36)9-7-21)27(19)30(34(42)43)45-35(2,3)4)46-33(39-25)26-15-37-32-29(38-26)24(16-40(32)5)20-10-12-41(13-11-20)23-17-44-18-23;1-7-42-34(41)30(43-35(3,4)5)27-20(2)17-25-31(28(27)22-13-15-23(36)16-14-22)44-33(39-25)26-18-37-32-29(38-26)24(19-40(32)6)21-11-9-8-10-12-21/h11-14,19-21,23,32H,10,15-18H2,1-9H3;8-11,16-18,22,25,32H,7,12-15,19-20H2,1-6H3;6-9,14-16,20,23,30H,10-13,17-18H2,1-5H3,(H,42,43);13-19,21,30H,7-12H2,1-6H3/t2*32-;2*30-/m0000/s1
InChIKeyZLRZBEUANVRPTN-SAVQLXDSSA-N
MW2712.12 g/mol
LogP34.01
Rot. Bonds29

About tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 162155007) has the molecular formula C146H165Cl4N19O16S4 and a molecular weight of 2712.12 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID162155007
Molecular FormulaC146H165Cl4N19O16S4
Molecular Weight2712.12 g/mol
Exact Mass2708.03
IUPAC Nametert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCCCC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H46ClN5O5S.C37H42ClN5O4S.C35H38ClN5O4S.C35H39ClN4O3S/c1-10-48-36(46)32(49-38(3,4)5)29-22(2)19-27-33(30(29)24-11-13-25(40)14-12-24)51-35(43-27)28-20-41-34-31(42-28)26(21-44(34)9)23-15-17-45(18-16-23)37(47)50-39(6,7)8;1-7-46-36(44)32(47-37(3,4)5)29-21(2)16-27-33(30(29)23-8-10-24(38)11-9-23)48-35(41-27)28-17-39-34-31(40-28)26(18-42(34)6)22-12-14-43(15-13-22)25-19-45-20-25;1-19-14-25-31(28(21-6-8-22(36)9-7-21)27(19)30(34(42)43)45-35(2,3)4)46-33(39-25)26-15-37-32-29(38-26)24(16-40(32)5)20-10-12-41(13-11-20)23-17-44-18-23;1-7-42-34(41)30(43-35(3,4)5)27-20(2)17-25-31(28(27)22-13-15-23(36)16-14-22)44-33(39-25)26-18-37-32-29(38-26)24(19-40(32)6)21-11-9-8-10-12-21/h11-14,19-21,23,32H,10,15-18H2,1-9H3;8-11,16-18,22,25,32H,7,12-15,19-20H2,1-6H3;6-9,14-16,20,23,30H,10-13,17-18H2,1-5H3,(H,42,43);13-19,21,30H,7-12H2,1-6H3/t2*32-;2*30-/m0000/s1
InChIKeyZLRZBEUANVRPTN-SAVQLXDSSA-N
XLogP34.01
TPSA382.00 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.12
LogP ≤ 534.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 162155007) is tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCCCC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(n3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZLRZBEUANVRPTN-SAVQLXDSSA-N. The full InChI is InChI=1S/C39H46ClN5O5S.C37H42ClN5O4S.C35H38ClN5O4S.C35H39ClN4O3S/c1-10-48-36(46)32(49-38(3,4)5)29-22(2)19-27-33(30(29)24-11-13-25(40)14-12-24)51-35(43-27)28-20-41-34-31(42-28)26(21-44(34)9)23-15-17-45(18-16-23)37(47)50-39(6,7)8;1-7-46-36(44)32(47-37(3,4)5)29-21(2)16-27-33(30(29)23-8-10-24(38)11-9-23)48-35(41-27)28-17-39-34-31(40-28)26(18-42(34)6)22-12-14-43(15-13-22)25-19-45-20-25;1-19-14-25-31(28(21-6-8-22(36)9-7-21)27(19)30(34(42)43)45-35(2,3)4)46-33(39-25)26-15-37-32-29(38-26)24(16-40(32)5)20-10-12-41(13-11-20)23-17-44-18-23;1-7-42-34(41)30(43-35(3,4)5)27-20(2)17-25-31(28(27)22-13-15-23(36)16-14-22)44-33(39-25)26-18-37-32-29(38-26)24(19-40(32)6)21-11-9-8-10-12-21/h11-14,19-21,23,32H,10,15-18H2,1-9H3;8-11,16-18,22,25,32H,7,12-15,19-20H2,1-6H3;6-9,14-16,20,23,30H,10-13,17-18H2,1-5H3,(H,42,43);13-19,21,30H,7-12H2,1-6H3/t2*32-;2*30-/m0000/s1.
What are the key properties of tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2712.12 g/mol, XLogP of 34.01, 29 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]piperidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(7-cyclohexyl-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 162155007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).