ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C183H204F2N28O21 — CID 158810754

IUPACethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)CCC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C50H62N4O7.C45H50N8O5.C44H46F2N8O4.C44H46N8O5/c1-7-61-44(56)21-20-43(55)48(30(4)5)53-49(58)47-36-19-18-35(23-36)46(47)41-25-38(28-52-41)34-16-12-32(13-17-34)31-10-14-33(15-11-31)37-24-40(51-27-37)42-9-8-22-54(42)50(59)39(29(2)3)26-45(57)60-6;1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24/h10-17,27-30,35-36,39,42,46-48H,7-9,18-26H2,1-6H3,(H,53,58);5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56)/t35-,36+,39-,42-,46-,47+,48-;28?,29?,36-,37?,38+,39?,45+;2*27?,28?,35-,36?,37+,38-/m0000/s1
InChIKeyIUQRGKSXYYOTBQ-BXIYLPFXSA-N
MW3169.82 g/mol
LogP28.89
Rot. Bonds47

About ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 158810754) has the molecular formula C183H204F2N28O21 and a molecular weight of 3169.82 g/mol. Its IUPAC name is ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID158810754
Molecular FormulaC183H204F2N28O21
Molecular Weight3169.82 g/mol
Exact Mass3167.57
IUPAC Nameethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)CCC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C50H62N4O7.C45H50N8O5.C44H46F2N8O4.C44H46N8O5/c1-7-61-44(56)21-20-43(55)48(30(4)5)53-49(58)47-36-19-18-35(23-36)46(47)41-25-38(28-52-41)34-16-12-32(13-17-34)31-10-14-33(15-11-31)37-24-40(51-27-37)42-9-8-22-54(42)50(59)39(29(2)3)26-45(57)60-6;1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24/h10-17,27-30,35-36,39,42,46-48H,7-9,18-26H2,1-6H3,(H,53,58);5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56)/t35-,36+,39-,42-,46-,47+,48-;28?,29?,36-,37?,38+,39?,45+;2*27?,28?,35-,36?,37+,38-/m0000/s1
InChIKeyIUQRGKSXYYOTBQ-BXIYLPFXSA-N
XLogP28.89
TPSA655.07 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003169.82
LogP ≤ 528.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Analyze ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

CID 157326071
CID 157326071
CID 158191391
CID 158191391
[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 158780009
CID 158890163
CID 158890163
CID 158970834
CID 158970834
(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159371185
(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159371188
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-methyl-1-pyridin-3-ylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 159604851
CID 159963440
CID 159963440
[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 160719657
[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 160719658
tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate
CID 160729871

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 158810754) is ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCOC(=O)CCC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@@](C)(O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(C5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is IUQRGKSXYYOTBQ-BXIYLPFXSA-N. The full InChI is InChI=1S/C50H62N4O7.C45H50N8O5.C44H46F2N8O4.C44H46N8O5/c1-7-61-44(56)21-20-43(55)48(30(4)5)53-49(58)47-36-19-18-35(23-36)46(47)41-25-38(28-52-41)34-16-12-32(13-17-34)31-10-14-33(15-11-31)37-24-40(51-27-37)42-9-8-22-54(42)50(59)39(29(2)3)26-45(57)60-6;1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25;1-23(2)38(53-43(57)58-3)42(56)54-15-5-7-35(54)39-48-21-33(51-39)25-10-12-29-30-13-11-26(18-32(30)44(45,46)31(29)17-25)34-22-49-40(52-34)36-27-8-9-28(16-27)37(36)41(55)50-20-24-6-4-14-47-19-24;1-23(2)38(51-44(56)57-3)43(55)52-15-5-7-35(52)40-46-21-33(49-40)25-10-12-29-30-13-11-26(18-32(30)39(53)31(29)17-25)34-22-47-41(50-34)36-27-8-9-28(16-27)37(36)42(54)48-20-24-6-4-14-45-19-24/h10-17,27-30,35-36,39,42,46-48H,7-9,18-26H2,1-6H3,(H,53,58);5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57);4,6,10-14,17-19,21-23,27-28,35-38H,5,7-9,15-16,20H2,1-3H3,(H,46,49)(H,47,50)(H,48,54)(H,51,56)/t35-,36+,39-,42-,46-,47+,48-;28?,29?,36-,37?,38+,39?,45+;2*27?,28?,35-,36?,37+,38-/m0000/s1.
What are the key properties of ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 3169.82 g/mol, XLogP of 28.89, 47 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[(1R,2R,3R,4S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4-oxoheptanoate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[(9S)-9-hydroxy-9-methyl-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9-oxo-7-[2-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 158810754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).