methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C196H234N28O28 — CID 161455772

IUPACmethyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)c1)C(C)C)OC.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=C(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](C)CN5C(=O)[C@H](NC(=O)OC)C(C)C)C4)cc3)c3c2C2CCC3O2)C1)C(C)C
InChIInChI=1S/C52H60N8O7.C49H59N7O7.C48H60N6O7.C47H55N7O7/c1-25(2)43(57-51(63)65-5)49(61)59-32-14-11-30(21-32)45(59)47-53-24-38(56-47)28-9-7-27(8-10-28)34-16-17-35(42-40-20-19-39(67-40)41(34)42)29-13-18-36-37(23-29)55-48(54-36)46-31-12-15-33(22-31)60(46)50(62)44(26(3)4)58-52(64)66-6;1-27(2)43(51-29(5)61-6)47(58)56-24-10-14-38(56)46(57)52-33-12-8-11-32(25-33)35-20-19-34(41-39-21-22-40(63-39)42(35)41)30-15-17-31(18-16-30)36-26-50-45(53-36)37-13-9-23-55(37)48(59)44(28(3)4)54-49(60)62-7;1-25(2)43(51-47(57)59-7)45(55)53-23-27(5)17-37(53)35-19-31(21-49-35)29-9-11-30(12-10-29)33-13-14-34(42-40-16-15-39(61-40)41(33)42)32-20-36(50-22-32)38-18-28(6)24-54(38)46(56)44(26(3)4)52-48(58)60-8;1-24(2)41(51-46(57)59-7)44(55)53-22-26(5)17-35(53)33-19-30(20-48-33)32-14-13-31(39-37-15-16-38(61-37)40(32)39)28-9-11-29(12-10-28)34-21-49-43(50-34)36-18-27(6)23-54(36)45(56)42(25(3)4)52-47(58)60-8/h7-10,13,16-18,23-26,30-33,39-40,43-46H,11-12,14-15,19-22H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64);8,11-12,15-20,25-28,37-40,43-44,51H,5,9-10,13-14,21-24H2,1-4,6-7H3,(H,50,53)(H,52,57)(H,54,60);9-14,21-22,25-28,37-40,43-44H,15-20,23-24H2,1-8H3,(H,51,57)(H,52,58);9-14,17-18,20-21,24-25,35-38,41-42H,15-16,19,22-23H2,1-8H3,(H,49,50)(H,51,57)(H,52,58)/t30?,31?,32?,33?,39?,40?,43-,44-,45-,46-;37-,38-,39?,40?,43-,44-;27-,28-,37-,38-,39?,40?,43+,44-;35-,36-,37?,38?,41-,42-/m0000/s1
InChIKeyWBCZXTGYPFPNJU-AOOJSXOUSA-N
MW3430.20 g/mol
LogP32.53
Rot. Bonds47

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161455772) has the molecular formula C196H234N28O28 and a molecular weight of 3430.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161455772
Molecular FormulaC196H234N28O28
Molecular Weight3430.20 g/mol
Exact Mass3427.77
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)c1)C(C)C)OC.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=C(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](C)CN5C(=O)[C@H](NC(=O)OC)C(C)C)C4)cc3)c3c2C2CCC3O2)C1)C(C)C
InChIInChI=1S/C52H60N8O7.C49H59N7O7.C48H60N6O7.C47H55N7O7/c1-25(2)43(57-51(63)65-5)49(61)59-32-14-11-30(21-32)45(59)47-53-24-38(56-47)28-9-7-27(8-10-28)34-16-17-35(42-40-20-19-39(67-40)41(34)42)29-13-18-36-37(23-29)55-48(54-36)46-31-12-15-33(22-31)60(46)50(62)44(26(3)4)58-52(64)66-6;1-27(2)43(51-29(5)61-6)47(58)56-24-10-14-38(56)46(57)52-33-12-8-11-32(25-33)35-20-19-34(41-39-21-22-40(63-39)42(35)41)30-15-17-31(18-16-30)36-26-50-45(53-36)37-13-9-23-55(37)48(59)44(28(3)4)54-49(60)62-7;1-25(2)43(51-47(57)59-7)45(55)53-23-27(5)17-37(53)35-19-31(21-49-35)29-9-11-30(12-10-29)33-13-14-34(42-40-16-15-39(61-40)41(33)42)32-20-36(50-22-32)38-18-28(6)24-54(38)46(56)44(26(3)4)52-48(58)60-8;1-24(2)41(51-46(57)59-7)44(55)53-22-26(5)17-35(53)33-19-30(20-48-33)32-14-13-31(39-37-15-16-38(61-37)40(32)39)28-9-11-29(12-10-28)34-21-49-43(50-34)36-18-27(6)23-54(36)45(56)42(25(3)4)52-47(58)60-8/h7-10,13,16-18,23-26,30-33,39-40,43-46H,11-12,14-15,19-22H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64);8,11-12,15-20,25-28,37-40,43-44,51H,5,9-10,13-14,21-24H2,1-4,6-7H3,(H,50,53)(H,52,57)(H,54,60);9-14,21-22,25-28,37-40,43-44H,15-20,23-24H2,1-8H3,(H,51,57)(H,52,58);9-14,17-18,20-21,24-25,35-38,41-42H,15-16,19,22-23H2,1-8H3,(H,49,50)(H,51,57)(H,52,58)/t30?,31?,32?,33?,39?,40?,43-,44-,45-,46-;37-,38-,39?,40?,43-,44-;27-,28-,37-,38-,39?,40?,43+,44-;35-,36-,37?,38?,41-,42-/m0000/s1
InChIKeyWBCZXTGYPFPNJU-AOOJSXOUSA-N
XLogP32.53
TPSA669.87 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds47
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003430.20
LogP ≤ 532.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Analyze methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161455772) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)c1)C(C)C)OC.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C=C(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3O2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](C)CN5C(=O)[C@H](NC(=O)OC)C(C)C)C4)cc3)c3c2C2CCC3O2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WBCZXTGYPFPNJU-AOOJSXOUSA-N. The full InChI is InChI=1S/C52H60N8O7.C49H59N7O7.C48H60N6O7.C47H55N7O7/c1-25(2)43(57-51(63)65-5)49(61)59-32-14-11-30(21-32)45(59)47-53-24-38(56-47)28-9-7-27(8-10-28)34-16-17-35(42-40-20-19-39(67-40)41(34)42)29-13-18-36-37(23-29)55-48(54-36)46-31-12-15-33(22-31)60(46)50(62)44(26(3)4)58-52(64)66-6;1-27(2)43(51-29(5)61-6)47(58)56-24-10-14-38(56)46(57)52-33-12-8-11-32(25-33)35-20-19-34(41-39-21-22-40(63-39)42(35)41)30-15-17-31(18-16-30)36-26-50-45(53-36)37-13-9-23-55(37)48(59)44(28(3)4)54-49(60)62-7;1-25(2)43(51-47(57)59-7)45(55)53-23-27(5)17-37(53)35-19-31(21-49-35)29-9-11-30(12-10-29)33-13-14-34(42-40-16-15-39(61-40)41(33)42)32-20-36(50-22-32)38-18-28(6)24-54(38)46(56)44(26(3)4)52-48(58)60-8;1-24(2)41(51-46(57)59-7)44(55)53-22-26(5)17-35(53)33-19-30(20-48-33)32-14-13-31(39-37-15-16-38(61-37)40(32)39)28-9-11-29(12-10-28)34-21-49-43(50-34)36-18-27(6)23-54(36)45(56)42(25(3)4)52-47(58)60-8/h7-10,13,16-18,23-26,30-33,39-40,43-46H,11-12,14-15,19-22H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64);8,11-12,15-20,25-28,37-40,43-44,51H,5,9-10,13-14,21-24H2,1-4,6-7H3,(H,50,53)(H,52,57)(H,54,60);9-14,21-22,25-28,37-40,43-44H,15-20,23-24H2,1-8H3,(H,51,57)(H,52,58);9-14,17-18,20-21,24-25,35-38,41-42H,15-16,19,22-23H2,1-8H3,(H,49,50)(H,51,57)(H,52,58)/t30?,31?,32?,33?,39?,40?,43-,44-,45-,46-;37-,38-,39?,40?,43-,44-;27-,28-,37-,38-,39?,40?,43+,44-;35-,36-,37?,38?,41-,42-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3430.20 g/mol, XLogP of 32.53, 47 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[3-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161455772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).