methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C271H324F2N26O31S — CID 159313349

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3SC3(CCCC3)C4)cc2)C1.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3C(=O)C3(CCCCC3)C4)cc2C1)C(C)C.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(C4)OCCO3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C62H66N6O6S.C55H66N4O6.C53H70N6O6.C52H62N4O7.C49H60F2N6O6/c1-38(2)48(35-55(69)73-44-15-7-5-8-16-44)59(70)67-31-13-19-53(67)52-34-43(37-63-52)40-21-23-41(24-22-40)47-27-26-46(49-36-62(75-57(47)49)29-11-12-30-62)42-25-28-50-51(33-42)65-58(64-50)54-20-14-32-68(54)60(71)56(39(3)4)66-61(72)74-45-17-9-6-10-18-45;1-7-38(60)29-41(32(2)3)53(63)58-23-11-13-48(58)47-28-37-26-35(16-20-45(37)57-47)40-18-17-39(43-31-55(52(62)51(40)43)21-9-8-10-22-55)34-15-19-44-36(25-34)27-46(56-44)49-14-12-24-59(49)54(64)42(33(4)5)30-50(61)65-6;1-31(2)45(56-49(62)64-9)47(60)58-29-51(5,6)25-43(58)41-21-35(27-54-41)33-13-15-34(16-14-33)37-17-18-38(40-24-53(23-39(37)40)19-11-12-20-53)36-22-42(55-28-36)44-26-52(7,8)30-59(44)48(61)46(32(3)4)57-50(63)65-10;1-7-36(57)26-39(30(2)3)50(59)55-18-8-10-47(55)45-24-34-22-32(12-16-43(34)53-45)37-14-15-38(42-29-52(28-41(37)42)62-20-21-63-52)33-13-17-44-35(23-33)25-46(54-44)48-11-9-19-56(48)51(60)40(31(4)5)27-49(58)61-6;1-27(2)43(54-47(60)62-5)45(58)56-25-33(50)19-41(56)39-17-31(23-52-39)29-9-11-30(12-10-29)35-13-14-36(38-22-49(21-37(35)38)15-7-8-16-49)32-18-40(53-24-32)42-20-34(51)26-57(42)46(59)44(28(3)4)55-48(61)63-6/h5-10,15-18,21-28,33,37-39,48,53-54,56H,11-14,19-20,29-32,34-36H2,1-4H3,(H,64,65)(H,66,72);15-20,25-26,32-33,41-42,48-49H,7-14,21-24,27-31H2,1-6H3;13-18,27-28,31-32,43-46H,11-12,19-26,29-30H2,1-10H3,(H,56,62)(H,57,63);12-17,22-23,30-31,39-40,47-48H,7-11,18-21,24-29H2,1-6H3;9-14,23-24,27-28,33-34,41-44H,7-8,15-22,25-26H2,1-6H3,(H,54,60)(H,55,61)/t48-,53-,54-,56-;41-,42-,48-,49-;43-,44-,45-,46-;39-,40-,47-,48-;33-,34-,41+,42+,43+,44+/m00001/s1
InChIKeyLCVCUMITILOHNG-JWGXAZSVSA-N
MW4511.79 g/mol
LogP49.21
Rot. Bonds62

About methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 159313349) has the molecular formula C271H324F2N26O31S and a molecular weight of 4511.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
PubChem CID159313349
Molecular FormulaC271H324F2N26O31S
Molecular Weight4511.79 g/mol
Exact Mass4508.43
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3SC3(CCCC3)C4)cc2)C1.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3C(=O)C3(CCCCC3)C4)cc2C1)C(C)C.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(C4)OCCO3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C62H66N6O6S.C55H66N4O6.C53H70N6O6.C52H62N4O7.C49H60F2N6O6/c1-38(2)48(35-55(69)73-44-15-7-5-8-16-44)59(70)67-31-13-19-53(67)52-34-43(37-63-52)40-21-23-41(24-22-40)47-27-26-46(49-36-62(75-57(47)49)29-11-12-30-62)42-25-28-50-51(33-42)65-58(64-50)54-20-14-32-68(54)60(71)56(39(3)4)66-61(72)74-45-17-9-6-10-18-45;1-7-38(60)29-41(32(2)3)53(63)58-23-11-13-48(58)47-28-37-26-35(16-20-45(37)57-47)40-18-17-39(43-31-55(52(62)51(40)43)21-9-8-10-22-55)34-15-19-44-36(25-34)27-46(56-44)49-14-12-24-59(49)54(64)42(33(4)5)30-50(61)65-6;1-31(2)45(56-49(62)64-9)47(60)58-29-51(5,6)25-43(58)41-21-35(27-54-41)33-13-15-34(16-14-33)37-17-18-38(40-24-53(23-39(37)40)19-11-12-20-53)36-22-42(55-28-36)44-26-52(7,8)30-59(44)48(61)46(32(3)4)57-50(63)65-10;1-7-36(57)26-39(30(2)3)50(59)55-18-8-10-47(55)45-24-34-22-32(12-16-43(34)53-45)37-14-15-38(42-29-52(28-41(37)42)62-20-21-63-52)33-13-17-44-35(23-33)25-46(54-44)48-11-9-19-56(48)51(60)40(31(4)5)27-49(58)61-6;1-27(2)43(54-47(60)62-5)45(58)56-25-33(50)19-41(56)39-17-31(23-52-39)29-9-11-30(12-10-29)35-13-14-36(38-22-49(21-37(35)38)15-7-8-16-49)32-18-40(53-24-32)42-20-34(51)26-57(42)46(59)44(28(3)4)55-48(61)63-6/h5-10,15-18,21-28,33,37-39,48,53-54,56H,11-14,19-20,29-32,34-36H2,1-4H3,(H,64,65)(H,66,72);15-20,25-26,32-33,41-42,48-49H,7-14,21-24,27-31H2,1-6H3;13-18,27-28,31-32,43-46H,11-12,19-26,29-30H2,1-10H3,(H,56,62)(H,57,63);12-17,22-23,30-31,39-40,47-48H,7-11,18-21,24-29H2,1-6H3;9-14,23-24,27-28,33-34,41-44H,7-8,15-22,25-26H2,1-6H3,(H,54,60)(H,55,61)/t48-,53-,54-,56-;41-,42-,48-,49-;43-,44-,45-,46-;39-,40-,47-,48-;33-,34-,41+,42+,43+,44+/m00001/s1
InChIKeyLCVCUMITILOHNG-JWGXAZSVSA-N
XLogP49.21
TPSA683.24 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds62
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004511.79
LogP ≤ 549.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 147946612
methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[11-methyl-6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 160506085
methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157357546
phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90182030
methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159654264
methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 146944948
4-iodo-7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane];methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 162002553
methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158888204
methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]naphthalen-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157101040
methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 162119510
4,7-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-indene-2,1'-cyclopentane]-1-one;tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-oxospiro[3H-indene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(7-methyl-1-oxospiro[3H-indene-2,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
CID 159193028
methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 153137594

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 159313349) is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is CC(C)[C@H](CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3SC3(CCCC3)C4)cc2)C1.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3C(=O)C3(CCCCC3)C4)cc2C1)C(C)C.CCC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(C4)OCCO3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The InChIKey is LCVCUMITILOHNG-JWGXAZSVSA-N. The full InChI is InChI=1S/C62H66N6O6S.C55H66N4O6.C53H70N6O6.C52H62N4O7.C49H60F2N6O6/c1-38(2)48(35-55(69)73-44-15-7-5-8-16-44)59(70)67-31-13-19-53(67)52-34-43(37-63-52)40-21-23-41(24-22-40)47-27-26-46(49-36-62(75-57(47)49)29-11-12-30-62)42-25-28-50-51(33-42)65-58(64-50)54-20-14-32-68(54)60(71)56(39(3)4)66-61(72)74-45-17-9-6-10-18-45;1-7-38(60)29-41(32(2)3)53(63)58-23-11-13-48(58)47-28-37-26-35(16-20-45(37)57-47)40-18-17-39(43-31-55(52(62)51(40)43)21-9-8-10-22-55)34-15-19-44-36(25-34)27-46(56-44)49-14-12-24-59(49)54(64)42(33(4)5)30-50(61)65-6;1-31(2)45(56-49(62)64-9)47(60)58-29-51(5,6)25-43(58)41-21-35(27-54-41)33-13-15-34(16-14-33)37-17-18-38(40-24-53(23-39(37)40)19-11-12-20-53)36-22-42(55-28-36)44-26-52(7,8)30-59(44)48(61)46(32(3)4)57-50(63)65-10;1-7-36(57)26-39(30(2)3)50(59)55-18-8-10-47(55)45-24-34-22-32(12-16-43(34)53-45)37-14-15-38(42-29-52(28-41(37)42)62-20-21-63-52)33-13-17-44-35(23-33)25-46(54-44)48-11-9-19-56(48)51(60)40(31(4)5)27-49(58)61-6;1-27(2)43(54-47(60)62-5)45(58)56-25-33(50)19-41(56)39-17-31(23-52-39)29-9-11-30(12-10-29)35-13-14-36(38-22-49(21-37(35)38)15-7-8-16-49)32-18-40(53-24-32)42-20-34(51)26-57(42)46(59)44(28(3)4)55-48(61)63-6/h5-10,15-18,21-28,33,37-39,48,53-54,56H,11-14,19-20,29-32,34-36H2,1-4H3,(H,64,65)(H,66,72);15-20,25-26,32-33,41-42,48-49H,7-14,21-24,27-31H2,1-6H3;13-18,27-28,31-32,43-46H,11-12,19-26,29-30H2,1-10H3,(H,56,62)(H,57,63);12-17,22-23,30-31,39-40,47-48H,7-11,18-21,24-29H2,1-6H3;9-14,23-24,27-28,33-34,41-44H,7-8,15-22,25-26H2,1-6H3,(H,54,60)(H,55,61)/t48-,53-,54-,56-;41-,42-,48-,49-;43-,44-,45-,46-;39-,40-,47-,48-;33-,34-,41+,42+,43+,44+/m00001/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 4511.79 g/mol, XLogP of 49.21, 62 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 159313349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).