benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

C255H253F10N23O29 — CID 159963440

IUPACbenzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(=O)OC(C)(C)C.CC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C(C2=Nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)OCc7ccccc7)[nH]6)ccc4-5)cc3C2)[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(C)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1
InChIInChI=1S/C52H45F2N5O4.C51H50F2N6O5.2C49H47F2N5O4.C30H32F2N2O6.2C9H10O2.C6H12O2/c53-52(54)41-23-34(33-14-18-43-37(21-33)25-44(56-43)47-36-11-15-38(22-36)59(47)50(61)63-29-32-9-5-2-6-10-32)12-16-39(41)40-17-13-35(24-42(40)52)45-27-55-48(57-45)46-26-51(19-20-51)30-58(46)49(60)62-28-31-7-3-1-4-8-31;1-28(2)44(57-48(61)63-3)47(60)58-27-50(17-18-50)24-43(58)46-54-25-42(56-46)32-11-15-37-36-14-10-31(21-38(36)51(52,53)39(37)22-32)30-12-16-40-34(19-30)23-41(55-40)45-33-9-13-35(20-33)59(45)49(62)64-26-29-7-5-4-6-8-29;1-47(2,3)60-45(57)55-27-48(17-18-48)24-42(55)44-52-25-41(54-44)31-11-15-36-35-14-10-30(21-37(35)49(50,51)38(36)22-31)29-12-16-39-33(19-29)23-40(53-39)43-32-9-13-34(20-32)56(43)46(58)59-26-28-7-5-4-6-8-28;1-47(2,3)60-46(58)56-34-13-9-32(20-34)43(56)40-23-33-19-29(12-16-39(33)53-40)30-10-14-35-36-15-11-31(22-38(36)49(50,51)37(35)21-30)41-25-52-44(54-41)42-24-48(17-18-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28;1-16(2)25(33-28(38)39-4)26(36)34-15-29(9-10-29)13-23(34)27(37)40-14-24(35)18-6-8-20-19-7-5-17(3)11-21(19)30(31,32)22(20)12-18;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4/h1-10,12-14,16-18,21,23-24,27,36,38,46-47H,11,15,19-20,22,25-26,28-30H2,(H,55,57);4-8,10-12,14-16,19,21-22,25,28,33,35,43-45H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,54,56)(H,57,61);2*4-8,10-12,14-16,19,21-22,25,32,34,42-43H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,52,54);5-8,11-12,16,23,25H,9-10,13-15H2,1-4H3,(H,33,38);2*2-6H,7H2,1H3;1-4H3/t36-,38+,46-,47?;33-,35+,43-,44-,45?;2*32-,34+,42-,43?;23-,25-;;;/m00000.../s1
InChIKeyODPTZRMRJHGJQN-KBVDBYERSA-N
MW4293.94 g/mol
LogP53.40
Rot. Bonds40

About benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 159963440) has the molecular formula C255H253F10N23O29 and a molecular weight of 4293.94 g/mol. Its IUPAC name is benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namebenzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID159963440
Molecular FormulaC255H253F10N23O29
Molecular Weight4293.94 g/mol
Exact Mass4290.89
IUPAC Namebenzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(=O)OC(C)(C)C.CC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C(C2=Nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)OCc7ccccc7)[nH]6)ccc4-5)cc3C2)[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(C)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1
InChIInChI=1S/C52H45F2N5O4.C51H50F2N6O5.2C49H47F2N5O4.C30H32F2N2O6.2C9H10O2.C6H12O2/c53-52(54)41-23-34(33-14-18-43-37(21-33)25-44(56-43)47-36-11-15-38(22-36)59(47)50(61)63-29-32-9-5-2-6-10-32)12-16-39(41)40-17-13-35(24-42(40)52)45-27-55-48(57-45)46-26-51(19-20-51)30-58(46)49(60)62-28-31-7-3-1-4-8-31;1-28(2)44(57-48(61)63-3)47(60)58-27-50(17-18-50)24-43(58)46-54-25-42(56-46)32-11-15-37-36-14-10-31(21-38(36)51(52,53)39(37)22-32)30-12-16-40-34(19-30)23-41(55-40)45-33-9-13-35(20-33)59(45)49(62)64-26-29-7-5-4-6-8-29;1-47(2,3)60-45(57)55-27-48(17-18-48)24-42(55)44-52-25-41(54-44)31-11-15-36-35-14-10-30(21-37(35)49(50,51)38(36)22-31)29-12-16-39-33(19-29)23-40(53-39)43-32-9-13-34(20-32)56(43)46(58)59-26-28-7-5-4-6-8-28;1-47(2,3)60-46(58)56-34-13-9-32(20-34)43(56)40-23-33-19-29(12-16-39(33)53-40)30-10-14-35-36-15-11-31(22-38(36)49(50,51)37(35)21-30)41-25-52-44(54-41)42-24-48(17-18-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28;1-16(2)25(33-28(38)39-4)26(36)34-15-29(9-10-29)13-23(34)27(37)40-14-24(35)18-6-8-20-19-7-5-17(3)11-21(19)30(31,32)22(20)12-18;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4/h1-10,12-14,16-18,21,23-24,27,36,38,46-47H,11,15,19-20,22,25-26,28-30H2,(H,55,57);4-8,10-12,14-16,19,21-22,25,28,33,35,43-45H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,54,56)(H,57,61);2*4-8,10-12,14-16,19,21-22,25,32,34,42-43H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,52,54);5-8,11-12,16,23,25H,9-10,13-15H2,1-4H3,(H,33,38);2*2-6H,7H2,1H3;1-4H3/t36-,38+,46-,47?;33-,35+,43-,44-,45?;2*32-,34+,42-,43?;23-,25-;;;/m00000.../s1
InChIKeyODPTZRMRJHGJQN-KBVDBYERSA-N
XLogP53.40
TPSA610.49 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds40
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004293.94
LogP ≤ 553.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate with MolForge

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What is the IUPAC name of benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 159963440) is benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is CC(=O)OC(C)(C)C.CC(=O)OCc1ccccc1.CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C(C2=Nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)OCc7ccccc7)[nH]6)ccc4-5)cc3C2)[C@H]2CC[C@@H]1C2.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(C)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)OCc4ccccc4)=N5)ccc2-3)[nH]1.
What is the InChIKey of benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is ODPTZRMRJHGJQN-KBVDBYERSA-N. The full InChI is InChI=1S/C52H45F2N5O4.C51H50F2N6O5.2C49H47F2N5O4.C30H32F2N2O6.2C9H10O2.C6H12O2/c53-52(54)41-23-34(33-14-18-43-37(21-33)25-44(56-43)47-36-11-15-38(22-36)59(47)50(61)63-29-32-9-5-2-6-10-32)12-16-39(41)40-17-13-35(24-42(40)52)45-27-55-48(57-45)46-26-51(19-20-51)30-58(46)49(60)62-28-31-7-3-1-4-8-31;1-28(2)44(57-48(61)63-3)47(60)58-27-50(17-18-50)24-43(58)46-54-25-42(56-46)32-11-15-37-36-14-10-31(21-38(36)51(52,53)39(37)22-32)30-12-16-40-34(19-30)23-41(55-40)45-33-9-13-35(20-33)59(45)49(62)64-26-29-7-5-4-6-8-29;1-47(2,3)60-45(57)55-27-48(17-18-48)24-42(55)44-52-25-41(54-44)31-11-15-36-35-14-10-30(21-37(35)49(50,51)38(36)22-31)29-12-16-39-33(19-29)23-40(53-39)43-32-9-13-34(20-32)56(43)46(58)59-26-28-7-5-4-6-8-28;1-47(2,3)60-46(58)56-34-13-9-32(20-34)43(56)40-23-33-19-29(12-16-39(33)53-40)30-10-14-35-36-15-11-31(22-38(36)49(50,51)37(35)21-30)41-25-52-44(54-41)42-24-48(17-18-48)27-55(42)45(57)59-26-28-7-5-4-6-8-28;1-16(2)25(33-28(38)39-4)26(36)34-15-29(9-10-29)13-23(34)27(37)40-14-24(35)18-6-8-20-19-7-5-17(3)11-21(19)30(31,32)22(20)12-18;2*1-8(10)11-7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4/h1-10,12-14,16-18,21,23-24,27,36,38,46-47H,11,15,19-20,22,25-26,28-30H2,(H,55,57);4-8,10-12,14-16,19,21-22,25,28,33,35,43-45H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,54,56)(H,57,61);2*4-8,10-12,14-16,19,21-22,25,32,34,42-43H,9,13,17-18,20,23-24,26-27H2,1-3H3,(H,52,54);5-8,11-12,16,23,25H,9-10,13-15H2,1-4H3,(H,33,38);2*2-6H,7H2,1H3;1-4H3/t36-,38+,46-,47?;33-,35+,43-,44-,45?;2*32-,34+,42-,43?;23-,25-;;;/m00000.../s1.
What are the key properties of benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 4293.94 g/mol, XLogP of 53.40, 40 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl acetate;tert-butyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;[2-(9,9-difluoro-7-methylfluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 159963440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).