[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane

C174H196Cl5F14N43O16 — CID 157439546

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane
SMILESC.C.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CCC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC3(CCO3)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(F)C(C)(C)NC(=O)OC[C@H](c1ccc(Cl)c(-c2nncn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C1(CC(=O)OC[C@H](c2ccc(Cl)c(-c3ncn[nH]3)c2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)CC1.CCN(C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N)C1CC1
InChIInChI=1S/C35H39ClF5N9O3.C35H38ClF3N8O3.C34H36ClF2N9O4.C34H38ClF2N9O3.C34H37ClF2N8O3.2CH4/c1-19(37)34(5,6)46-32(52)53-16-26(21-9-12-25(36)24(13-21)27-47-43-18-48(27)29(38)39)50-28(51)35(45-31(50)42,17-33(2,3)4)23-10-7-20(8-11-23)22-14-44-49(15-22)30(40)41;1-20(37)34(11-12-34)14-28(48)50-17-27(22-7-10-26(36)25(13-22)29-41-19-42-45-29)47-30(49)35(44-32(47)40,18-33(2,3)4)24-8-5-21(6-9-24)23-15-43-46(16-23)31(38)39;1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(18-44)10-11-50-33)21-6-9-25(35)24(12-21)27-39-19-40-43-27;1-5-44(24-11-12-24)32(48)49-17-27(21-8-13-26(35)25(14-21)28-39-19-40-43-28)46-29(47)34(42-31(46)38,18-33(2,3)4)23-9-6-20(7-10-23)22-15-41-45(16-22)30(36)37;1-33(2,3)18-34(24-10-7-21(8-11-24)23-15-41-44(16-23)31(36)37)30(47)45(32(38)42-34)27(17-48-28(46)13-20-5-4-6-20)22-9-12-26(35)25(14-22)29-39-19-40-43-29;;/h7-15,18-19,26,29-30H,16-17H2,1-6H3,(H2,42,45)(H,46,52);5-10,13,15-16,19-20,27,31H,11-12,14,17-18H2,1-4H3,(H2,40,44)(H,41,42,45);4-9,12-14,19,26,29H,10-11,15-18H2,1-3H3,(H2,38,42)(H,39,40,43);6-10,13-16,19,24,27,30H,5,11-12,17-18H2,1-4H3,(H2,38,42)(H,39,40,43);7-12,14-16,19-20,27,31H,4-6,13,17-18H2,1-3H3,(H2,38,42)(H,39,40,43);2*1H4/t19?,26-,35-;20?,27-,35-;26-,34-;2*27-,34-;;/m11111../s1
InChIKeyBRMSNUDDNVCGJC-UVWSVOJOSA-N
MW3589.00 g/mol
LogP34.61
Rot. Bonds55

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane (PubChem CID 157439546) has the molecular formula C174H196Cl5F14N43O16 and a molecular weight of 3589.00 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane
PubChem CID157439546
Molecular FormulaC174H196Cl5F14N43O16
Molecular Weight3589.00 g/mol
Exact Mass3584.41
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane
SMILESC.C.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CCC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC3(CCO3)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(F)C(C)(C)NC(=O)OC[C@H](c1ccc(Cl)c(-c2nncn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C1(CC(=O)OC[C@H](c2ccc(Cl)c(-c3ncn[nH]3)c2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)CC1.CCN(C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N)C1CC1
InChIInChI=1S/C35H39ClF5N9O3.C35H38ClF3N8O3.C34H36ClF2N9O4.C34H38ClF2N9O3.C34H37ClF2N8O3.2CH4/c1-19(37)34(5,6)46-32(52)53-16-26(21-9-12-25(36)24(13-21)27-47-43-18-48(27)29(38)39)50-28(51)35(45-31(50)42,17-33(2,3)4)23-10-7-20(8-11-23)22-14-44-49(15-22)30(40)41;1-20(37)34(11-12-34)14-28(48)50-17-27(22-7-10-26(36)25(13-22)29-41-19-42-45-29)47-30(49)35(44-32(47)40,18-33(2,3)4)24-8-5-21(6-9-24)23-15-43-46(16-23)31(38)39;1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(18-44)10-11-50-33)21-6-9-25(35)24(12-21)27-39-19-40-43-27;1-5-44(24-11-12-24)32(48)49-17-27(21-8-13-26(35)25(14-21)28-39-19-40-43-28)46-29(47)34(42-31(46)38,18-33(2,3)4)23-9-6-20(7-10-23)22-15-41-45(16-22)30(36)37;1-33(2,3)18-34(24-10-7-21(8-11-24)23-15-41-44(16-23)31(36)37)30(47)45(32(38)42-34)27(17-48-28(46)13-20-5-4-6-20)22-9-12-26(35)25(14-22)29-39-19-40-43-29;;/h7-15,18-19,26,29-30H,16-17H2,1-6H3,(H2,42,45)(H,46,52);5-10,13,15-16,19-20,27,31H,11-12,14,17-18H2,1-4H3,(H2,40,44)(H,41,42,45);4-9,12-14,19,26,29H,10-11,15-18H2,1-3H3,(H2,38,42)(H,39,40,43);6-10,13-16,19,24,27,30H,5,11-12,17-18H2,1-4H3,(H2,38,42)(H,39,40,43);7-12,14-16,19-20,27,31H,4-6,13,17-18H2,1-3H3,(H2,38,42)(H,39,40,43);2*1H4/t19?,26-,35-;20?,27-,35-;26-,34-;2*27-,34-;;/m11111../s1
InChIKeyBRMSNUDDNVCGJC-UVWSVOJOSA-N
XLogP34.61
TPSA738.78 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds55
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003589.00
LogP ≤ 534.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane with MolForge

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Related Compounds

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 139305243
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
CID 139304777
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate
CID 158027352
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-2-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] N-cyclopropylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] 2-cyclopropylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(4-chloro-3-pyridin-2-ylphenyl)ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclopropylacetate;methane
CID 159714443
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-2-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304870
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[3-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 138552501
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate
CID 157323695
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304871
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate
CID 139304623
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110292
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 157354638
[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
CID 142559396

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane (CID 157439546) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane is C.C.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2CCC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC3(CCO3)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.CC(F)C(C)(C)NC(=O)OC[C@H](c1ccc(Cl)c(-c2nncn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C1(CC(=O)OC[C@H](c2ccc(Cl)c(-c3ncn[nH]3)c2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)CC1.CCN(C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N)C1CC1.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane?
The InChIKey is BRMSNUDDNVCGJC-UVWSVOJOSA-N. The full InChI is InChI=1S/C35H39ClF5N9O3.C35H38ClF3N8O3.C34H36ClF2N9O4.C34H38ClF2N9O3.C34H37ClF2N8O3.2CH4/c1-19(37)34(5,6)46-32(52)53-16-26(21-9-12-25(36)24(13-21)27-47-43-18-48(27)29(38)39)50-28(51)35(45-31(50)42,17-33(2,3)4)23-10-7-20(8-11-23)22-14-44-49(15-22)30(40)41;1-20(37)34(11-12-34)14-28(48)50-17-27(22-7-10-26(36)25(13-22)29-41-19-42-45-29)47-30(49)35(44-32(47)40,18-33(2,3)4)24-8-5-21(6-9-24)23-15-43-46(16-23)31(38)39;1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(18-44)10-11-50-33)21-6-9-25(35)24(12-21)27-39-19-40-43-27;1-5-44(24-11-12-24)32(48)49-17-27(21-8-13-26(35)25(14-21)28-39-19-40-43-28)46-29(47)34(42-31(46)38,18-33(2,3)4)23-9-6-20(7-10-23)22-15-41-45(16-22)30(36)37;1-33(2,3)18-34(24-10-7-21(8-11-24)23-15-41-44(16-23)31(36)37)30(47)45(32(38)42-34)27(17-48-28(46)13-20-5-4-6-20)22-9-12-26(35)25(14-22)29-39-19-40-43-29;;/h7-15,18-19,26,29-30H,16-17H2,1-6H3,(H2,42,45)(H,46,52);5-10,13,15-16,19-20,27,31H,11-12,14,17-18H2,1-4H3,(H2,40,44)(H,41,42,45);4-9,12-14,19,26,29H,10-11,15-18H2,1-3H3,(H2,38,42)(H,39,40,43);6-10,13-16,19,24,27,30H,5,11-12,17-18H2,1-4H3,(H2,38,42)(H,39,40,43);7-12,14-16,19-20,27,31H,4-6,13,17-18H2,1-3H3,(H2,38,42)(H,39,40,43);2*1H4/t19?,26-,35-;20?,27-,35-;26-,34-;2*27-,34-;;/m11111../s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane has a molecular weight of 3589.00 g/mol, XLogP of 34.61, 55 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane is sourced from PubChem (CID 157439546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).