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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

C231H221F10N23O23 — CID 157326071

IUPACbenzyl (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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(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)CC1C(=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/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/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)/t36-,38+,46-,47?;33-,35+,43-,44-,45?;2*32-,34+,42-,43?;23?,25-/m00000/s1
InChIKeyBESROZBQVPSUHL-IWYYTKPOSA-N
MW3877.43 g/mol
LogP48.56
Rot. Bonds36

About 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 157326071) has the molecular formula C231H221F10N23O23 and a molecular weight of 3877.43 g/mol. Its IUPAC name is 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID157326071
Molecular FormulaC231H221F10N23O23
Molecular Weight3877.43 g/mol
Exact Mass3874.67
IUPAC Namebenzyl (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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(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)CC1C(=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/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/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)/t36-,38+,46-,47?;33-,35+,43-,44-,45?;2*32-,34+,42-,43?;23?,25-/m00000/s1
InChIKeyBESROZBQVPSUHL-IWYYTKPOSA-N
XLogP48.56
TPSA531.59 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003877.43
LogP ≤ 548.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 157326071) is 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is 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)CC1C(=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 (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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is BESROZBQVPSUHL-IWYYTKPOSA-N. The full InChI is InChI=1S/C52H45F2N5O4.C51H50F2N6O5.2C49H47F2N5O4.C30H32F2N2O6/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/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)/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 (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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 3877.43 g/mol, XLogP of 48.56, 36 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 (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] 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 157326071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).