[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C189H220N36O38 — CID 157073681

IUPAC[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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(C(=O)N2Cc3cc4c(cc3C2)OCO4)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)N1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/2C50H57N9O11.C49H56N10O9.C40H50N8O7/c1-27(2)42(55-48(62)65-5)46(60)58-15-16-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-35(24-59(38)47(61)43(28(3)4)56-49(63)66-6)70-50(64)57-22-33-17-40-41(69-26-68-40)18-34(33)23-57;1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40;1-27(2)41(54-47(62)65-5)45(60)58-17-7-8-37(58)43-50-20-35(52-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-21-51-44(53-36)38-24-57(25-59(38)46(61)42(28(3)4)55-48(63)66-6)49(64)56-22-33-18-39-40(68-26-67-39)19-34(33)23-56;1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)35-41-20-29(43-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-42-36(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6/h7-14,17-18,20-21,27-28,35,38-39,42-43H,15-16,19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);7-16,20-21,27-28,34,38-39,41-42H,17-19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);9-16,18-21,27-28,37-38,41-42H,7-8,17,22-26H2,1-6H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);9-16,20-21,23-24,31-34H,7-8,17-19,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t35-,38?,39-,42-,43-;34-,38?,39-,41-,42-;37-,38?,41-,42-;31?,32-,33-,34-/m0000/s1
InChIKeyACSLKWQXRCCFTD-IXEPSFLDSA-N
MW3604.05 g/mol
LogP24.66
Rot. Bonds46

About [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157073681) has the molecular formula C189H220N36O38 and a molecular weight of 3604.05 g/mol. Its IUPAC name is [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157073681
Molecular FormulaC189H220N36O38
Molecular Weight3604.05 g/mol
Exact Mass3601.64
IUPAC Name[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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(C(=O)N2Cc3cc4c(cc3C2)OCO4)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)N1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/2C50H57N9O11.C49H56N10O9.C40H50N8O7/c1-27(2)42(55-48(62)65-5)46(60)58-15-16-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-35(24-59(38)47(61)43(28(3)4)56-49(63)66-6)70-50(64)57-22-33-17-40-41(69-26-68-40)18-34(33)23-57;1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40;1-27(2)41(54-47(62)65-5)45(60)58-17-7-8-37(58)43-50-20-35(52-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-21-51-44(53-36)38-24-57(25-59(38)46(61)42(28(3)4)55-48(63)66-6)49(64)56-22-33-18-39-40(68-26-67-39)19-34(33)23-56;1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)35-41-20-29(43-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-42-36(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6/h7-14,17-18,20-21,27-28,35,38-39,42-43H,15-16,19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);7-16,20-21,27-28,34,38-39,41-42H,17-19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);9-16,18-21,27-28,37-38,41-42H,7-8,17,22-26H2,1-6H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);9-16,20-21,23-24,31-34H,7-8,17-19,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t35-,38?,39-,42-,43-;34-,38?,39-,41-,42-;37-,38?,41-,42-;31?,32-,33-,34-/m0000/s1
InChIKeyACSLKWQXRCCFTD-IXEPSFLDSA-N
XLogP24.66
TPSA864.26 Ų
H-Bond Donors16
H-Bond Acceptors46
Rotatable Bonds46
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003604.05
LogP ≤ 524.66
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1046

Analyze [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157073681) is [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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(C(=O)N2Cc3cc4c(cc3C2)OCO4)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)N1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=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)N1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ACSLKWQXRCCFTD-IXEPSFLDSA-N. The full InChI is InChI=1S/2C50H57N9O11.C49H56N10O9.C40H50N8O7/c1-27(2)42(55-48(62)65-5)46(60)58-15-16-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-35(24-59(38)47(61)43(28(3)4)56-49(63)66-6)70-50(64)57-22-33-17-40-41(69-26-68-40)18-34(33)23-57;1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40;1-27(2)41(54-47(62)65-5)45(60)58-17-7-8-37(58)43-50-20-35(52-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-21-51-44(53-36)38-24-57(25-59(38)46(61)42(28(3)4)55-48(63)66-6)49(64)56-22-33-18-39-40(68-26-67-39)19-34(33)23-56;1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)35-41-20-29(43-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-42-36(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6/h7-14,17-18,20-21,27-28,35,38-39,42-43H,15-16,19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);7-16,20-21,27-28,34,38-39,41-42H,17-19,22-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);9-16,18-21,27-28,37-38,41-42H,7-8,17,22-26H2,1-6H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);9-16,20-21,23-24,31-34H,7-8,17-19,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t35-,38?,39-,42-,43-;34-,38?,39-,41-,42-;37-,38?,41-,42-;31?,32-,33-,34-/m0000/s1.
What are the key properties of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3604.05 g/mol, XLogP of 24.66, 46 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate;[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-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-[2-[5-[4-[4-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157073681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).