4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C172H178F12N32O34 — CID 159536933

IUPAC4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(C=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CNCCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CO)c4)nc3C(F)(F)F)co2)ccn1.NCCOCCOCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCNCc4cccc(-n5cc(NC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)(F)F)n5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H52F3N9O10.C45H45F3N8O8.C29H29F3N6O5.C29H27F3N6O5.C20H25N3O6/c1-48(2,3)71-47(67)59(26-29-12-13-29)38-24-32(16-17-54-38)44-56-36(28-70-44)42(63)55-35-27-60(58-41(35)49(50,51)52)33-10-4-7-30(23-33)25-53-18-20-69-22-21-68-19-6-9-31-8-5-11-34-40(31)46(66)61(45(34)65)37-14-15-39(62)57-43(37)64;46-45(47,48)39-34(51-40(58)35-26-64-42(52-35)30-15-16-50-31(23-30)12-11-27-9-10-27)25-55(54-39)32-7-1-4-28(22-32)24-49-17-19-63-21-20-62-18-3-6-29-5-2-8-33-38(29)44(61)56(43(33)60)36-13-14-37(57)53-41(36)59;2*1-28(2,3)43-27(41)37(13-17-7-8-17)23-12-19(9-10-33-23)26-35-22(16-42-26)25(40)34-21-14-38(36-24(21)29(30,31)32)20-6-4-5-18(11-20)15-39;21-8-10-29-12-11-28-9-2-4-13-3-1-5-14-17(13)20(27)23(19(14)26)15-6-7-16(24)22-18(15)25/h4-5,7-8,10-11,16-17,23-24,27-29,37,53H,6,9,12-15,18-22,25-26H2,1-3H3,(H,55,63)(H,57,62,64);1-2,4-5,7-8,15-16,22-23,25-27,36,49H,3,6,9-14,17-21,24H2,(H,51,58)(H,53,57,59);4-6,9-12,14,16-17,39H,7-8,13,15H2,1-3H3,(H,34,40);4-6,9-12,14-17H,7-8,13H2,1-3H3,(H,34,40);1,3,5,15H,2,4,6-12,21H2,(H,22,24,25)
InChIKeyMDSDDXWHSZWRQJ-UHFFFAOYSA-N
MW3465.48 g/mol
LogP24.20
Rot. Bonds66

About 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide

4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159536933) has the molecular formula C172H178F12N32O34 and a molecular weight of 3465.48 g/mol. Its IUPAC name is 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID159536933
Molecular FormulaC172H178F12N32O34
Molecular Weight3465.48 g/mol
Exact Mass3463.30
IUPAC Name4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(C=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CNCCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CO)c4)nc3C(F)(F)F)co2)ccn1.NCCOCCOCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCNCc4cccc(-n5cc(NC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)(F)F)n5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H52F3N9O10.C45H45F3N8O8.C29H29F3N6O5.C29H27F3N6O5.C20H25N3O6/c1-48(2,3)71-47(67)59(26-29-12-13-29)38-24-32(16-17-54-38)44-56-36(28-70-44)42(63)55-35-27-60(58-41(35)49(50,51)52)33-10-4-7-30(23-33)25-53-18-20-69-22-21-68-19-6-9-31-8-5-11-34-40(31)46(66)61(45(34)65)37-14-15-39(62)57-43(37)64;46-45(47,48)39-34(51-40(58)35-26-64-42(52-35)30-15-16-50-31(23-30)12-11-27-9-10-27)25-55(54-39)32-7-1-4-28(22-32)24-49-17-19-63-21-20-62-18-3-6-29-5-2-8-33-38(29)44(61)56(43(33)60)36-13-14-37(57)53-41(36)59;2*1-28(2,3)43-27(41)37(13-17-7-8-17)23-12-19(9-10-33-23)26-35-22(16-42-26)25(40)34-21-14-38(36-24(21)29(30,31)32)20-6-4-5-18(11-20)15-39;21-8-10-29-12-11-28-9-2-4-13-3-1-5-14-17(13)20(27)23(19(14)26)15-6-7-16(24)22-18(15)25/h4-5,7-8,10-11,16-17,23-24,27-29,37,53H,6,9,12-15,18-22,25-26H2,1-3H3,(H,55,63)(H,57,62,64);1-2,4-5,7-8,15-16,22-23,25-27,36,49H,3,6,9-14,17-21,24H2,(H,51,58)(H,53,57,59);4-6,9-12,14,16-17,39H,7-8,13,15H2,1-3H3,(H,34,40);4-6,9-12,14-17H,7-8,13H2,1-3H3,(H,34,40);1,3,5,15H,2,4,6-12,21H2,(H,22,24,25)
InChIKeyMDSDDXWHSZWRQJ-UHFFFAOYSA-N
XLogP24.20
TPSA825.39 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds66
Heavy Atoms250
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003465.48
LogP ≤ 524.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159536933) is 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(C=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CNCCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3C(F)(F)F)co2)ccn1.CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4cccc(CO)c4)nc3C(F)(F)F)co2)ccn1.NCCOCCOCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCNCc4cccc(-n5cc(NC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)(F)F)n5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MDSDDXWHSZWRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F3N9O10.C45H45F3N8O8.C29H29F3N6O5.C29H27F3N6O5.C20H25N3O6/c1-48(2,3)71-47(67)59(26-29-12-13-29)38-24-32(16-17-54-38)44-56-36(28-70-44)42(63)55-35-27-60(58-41(35)49(50,51)52)33-10-4-7-30(23-33)25-53-18-20-69-22-21-68-19-6-9-31-8-5-11-34-40(31)46(66)61(45(34)65)37-14-15-39(62)57-43(37)64;46-45(47,48)39-34(51-40(58)35-26-64-42(52-35)30-15-16-50-31(23-30)12-11-27-9-10-27)25-55(54-39)32-7-1-4-28(22-32)24-49-17-19-63-21-20-62-18-3-6-29-5-2-8-33-38(29)44(61)56(43(33)60)36-13-14-37(57)53-41(36)59;2*1-28(2,3)43-27(41)37(13-17-7-8-17)23-12-19(9-10-33-23)26-35-22(16-42-26)25(40)34-21-14-38(36-24(21)29(30,31)32)20-6-4-5-18(11-20)15-39;21-8-10-29-12-11-28-9-2-4-13-3-1-5-14-17(13)20(27)23(19(14)26)15-6-7-16(24)22-18(15)25/h4-5,7-8,10-11,16-17,23-24,27-29,37,53H,6,9,12-15,18-22,25-26H2,1-3H3,(H,55,63)(H,57,62,64);1-2,4-5,7-8,15-16,22-23,25-27,36,49H,3,6,9-14,17-21,24H2,(H,51,58)(H,53,57,59);4-6,9-12,14,16-17,39H,7-8,13,15H2,1-3H3,(H,34,40);4-6,9-12,14-17H,7-8,13H2,1-3H3,(H,34,40);1,3,5,15H,2,4,6-12,21H2,(H,22,24,25).
What are the key properties of 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 3465.48 g/mol, XLogP of 24.20, 66 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(3-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate;2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[1-[3-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159536933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).