tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C242H284N44O40 — CID 159065655

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(C(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cc(OC)c(OC)cc3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C52H54N10O9.C50H56N10O10.C50H60N10O9.C49H65N7O6.C41H49N7O6/c1-30(2)43(57-50(65)68-3)48(63)62-28-60(52(67)59-25-36-20-21-42-45(37(36)26-59)71-29-70-42)27-41(62)47-54-24-39(56-47)34-18-14-32(15-19-34)31-12-16-33(17-13-31)38-23-53-46(55-38)40-11-8-22-61(40)49(64)44(58-51(66)69-4)35-9-6-5-7-10-35;1-26(2)42(55-48(63)66-5)46(61)59-13-7-8-38(59)44-51-19-36(53-44)28-9-11-34-30(14-28)16-31-15-29(10-12-35(31)34)37-20-52-45(54-37)39-23-58(24-60(39)47(62)43(27(3)4)56-49(64)67-6)70-50(65)57-21-32-17-40-41(69-25-68-40)18-33(32)22-57;1-28(2)42(55-48(63)68-7)46(61)59-19-9-10-38(59)44-51-22-36(53-44)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-23-52-45(54-37)39-26-58(27-60(39)47(62)43(29(3)4)56-49(64)69-8)50(65)57-24-34-20-40(66-5)41(67-6)21-35(34)25-57;1-46(2,3)39(53-44(59)61-48(7,8)9)42(57)55-25-13-15-37(55)35-27-34(28-50-35)32-19-17-30(18-20-32)31-21-23-33(24-22-31)36-29-51-41(52-36)38-16-14-26-56(38)43(58)40(47(4,5)6)54-45(60)62-49(10,11)12;1-24(2)35(45-40(51)53-5)38(49)47-19-7-9-33(47)31-21-30(22-42-31)28-13-11-26(12-14-28)27-15-17-29(18-16-27)32-23-43-37(44-32)34-10-8-20-48(34)39(50)36(25(3)4)46-41(52)54-6/h5-7,9-10,12-21,23-24,30,40-41,43-44H,8,11,22,25-29H2,1-4H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);9-12,14-15,17-20,26-27,38-39,42-43H,7-8,13,16,21-25H2,1-6H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);11-18,20-23,28-29,38-39,42-43H,9-10,19,24-27H2,1-8H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);13,15,17-24,28-29,37-40H,14,16,25-27H2,1-12H3,(H,51,52)(H,53,59)(H,54,60);7,9,11-18,22-25,33-36H,8,10,19-21H2,1-6H3,(H,43,44)(H,45,51)(H,46,52)/t40-,41?,43-,44?;2*38-,39?,42-,43-;37-,38-,39+,40+;33-,34-,35-,36-/m00000/s1
InChIKeyJZACTOZXWLOBBM-PLBGNKNESA-N
MW4449.20 g/mol
LogP35.90
Rot. Bonds55

About tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159065655) has the molecular formula C242H284N44O40 and a molecular weight of 4449.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159065655
Molecular FormulaC242H284N44O40
Molecular Weight4449.20 g/mol
Exact Mass4446.15
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(C(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cc(OC)c(OC)cc3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C52H54N10O9.C50H56N10O10.C50H60N10O9.C49H65N7O6.C41H49N7O6/c1-30(2)43(57-50(65)68-3)48(63)62-28-60(52(67)59-25-36-20-21-42-45(37(36)26-59)71-29-70-42)27-41(62)47-54-24-39(56-47)34-18-14-32(15-19-34)31-12-16-33(17-13-31)38-23-53-46(55-38)40-11-8-22-61(40)49(64)44(58-51(66)69-4)35-9-6-5-7-10-35;1-26(2)42(55-48(63)66-5)46(61)59-13-7-8-38(59)44-51-19-36(53-44)28-9-11-34-30(14-28)16-31-15-29(10-12-35(31)34)37-20-52-45(54-37)39-23-58(24-60(39)47(62)43(27(3)4)56-49(64)67-6)70-50(65)57-21-32-17-40-41(69-25-68-40)18-33(32)22-57;1-28(2)42(55-48(63)68-7)46(61)59-19-9-10-38(59)44-51-22-36(53-44)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-23-52-45(54-37)39-26-58(27-60(39)47(62)43(29(3)4)56-49(64)69-8)50(65)57-24-34-20-40(66-5)41(67-6)21-35(34)25-57;1-46(2,3)39(53-44(59)61-48(7,8)9)42(57)55-25-13-15-37(55)35-27-34(28-50-35)32-19-17-30(18-20-32)31-21-23-33(24-22-31)36-29-51-41(52-36)38-16-14-26-56(38)43(58)40(47(4,5)6)54-45(60)62-49(10,11)12;1-24(2)35(45-40(51)53-5)38(49)47-19-7-9-33(47)31-21-30(22-42-31)28-13-11-26(12-14-28)27-15-17-29(18-16-27)32-23-43-37(44-32)34-10-8-20-48(34)39(50)36(25(3)4)46-41(52)54-6/h5-7,9-10,12-21,23-24,30,40-41,43-44H,8,11,22,25-29H2,1-4H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);9-12,14-15,17-20,26-27,38-39,42-43H,7-8,13,16,21-25H2,1-6H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);11-18,20-23,28-29,38-39,42-43H,9-10,19,24-27H2,1-8H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);13,15,17-24,28-29,37-40H,14,16,25-27H2,1-12H3,(H,51,52)(H,53,59)(H,54,60);7,9,11-18,22-25,33-36H,8,10,19-21H2,1-6H3,(H,43,44)(H,45,51)(H,46,52)/t40-,41?,43-,44?;2*38-,39?,42-,43-;37-,38-,39+,40+;33-,34-,35-,36-/m00000/s1
InChIKeyJZACTOZXWLOBBM-PLBGNKNESA-N
XLogP35.90
TPSA975.82 Ų
H-Bond Donors18
H-Bond Acceptors51
Rotatable Bonds55
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004449.20
LogP ≤ 535.90
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1051

Analyze tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
CID 147707049
tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158746999
[(3R,5S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 161483198
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 153048442
methyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 148756209
methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 147096193
methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647097
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569549
methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 147705447
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 147728343
methyl N-[1-[2-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620091
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 58490562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159065655) is tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(C(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cc(OC)c(OC)cc3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CN(OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JZACTOZXWLOBBM-PLBGNKNESA-N. The full InChI is InChI=1S/C52H54N10O9.C50H56N10O10.C50H60N10O9.C49H65N7O6.C41H49N7O6/c1-30(2)43(57-50(65)68-3)48(63)62-28-60(52(67)59-25-36-20-21-42-45(37(36)26-59)71-29-70-42)27-41(62)47-54-24-39(56-47)34-18-14-32(15-19-34)31-12-16-33(17-13-31)38-23-53-46(55-38)40-11-8-22-61(40)49(64)44(58-51(66)69-4)35-9-6-5-7-10-35;1-26(2)42(55-48(63)66-5)46(61)59-13-7-8-38(59)44-51-19-36(53-44)28-9-11-34-30(14-28)16-31-15-29(10-12-35(31)34)37-20-52-45(54-37)39-23-58(24-60(39)47(62)43(27(3)4)56-49(64)67-6)70-50(65)57-21-32-17-40-41(69-25-68-40)18-33(32)22-57;1-28(2)42(55-48(63)68-7)46(61)59-19-9-10-38(59)44-51-22-36(53-44)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-23-52-45(54-37)39-26-58(27-60(39)47(62)43(29(3)4)56-49(64)69-8)50(65)57-24-34-20-40(66-5)41(67-6)21-35(34)25-57;1-46(2,3)39(53-44(59)61-48(7,8)9)42(57)55-25-13-15-37(55)35-27-34(28-50-35)32-19-17-30(18-20-32)31-21-23-33(24-22-31)36-29-51-41(52-36)38-16-14-26-56(38)43(58)40(47(4,5)6)54-45(60)62-49(10,11)12;1-24(2)35(45-40(51)53-5)38(49)47-19-7-9-33(47)31-21-30(22-42-31)28-13-11-26(12-14-28)27-15-17-29(18-16-27)32-23-43-37(44-32)34-10-8-20-48(34)39(50)36(25(3)4)46-41(52)54-6/h5-7,9-10,12-21,23-24,30,40-41,43-44H,8,11,22,25-29H2,1-4H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);9-12,14-15,17-20,26-27,38-39,42-43H,7-8,13,16,21-25H2,1-6H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);11-18,20-23,28-29,38-39,42-43H,9-10,19,24-27H2,1-8H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64);13,15,17-24,28-29,37-40H,14,16,25-27H2,1-12H3,(H,51,52)(H,53,59)(H,54,60);7,9,11-18,22-25,33-36H,8,10,19-21H2,1-6H3,(H,43,44)(H,45,51)(H,46,52)/t40-,41?,43-,44?;2*38-,39?,42-,43-;37-,38-,39+,40+;33-,34-,35-,36-/m00000/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4449.20 g/mol, XLogP of 35.90, 55 rotatable bonds, 18 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]imidazolidin-1-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[2-[(2S)-2-[5-[4-[4-[2-[1-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159065655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).