methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C219H234N32O31 — CID 159374296

IUPACmethyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(-n3cc4ccc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)cc4c3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Cc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Oc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1c1nc2ccc(/C=C/c3ccc4cc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1.COC(=O)NC1CC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C47H47N7O6.C45H49N5O6.C44H45N7O6.C44H47N5O7.C39H46N8O6/c1-59-42(55)26-35(30-7-4-3-5-8-30)45(56)53-22-6-9-40(53)44-49-36-19-13-29(24-38(36)50-44)11-10-28-12-14-32-25-33(16-15-31(32)23-28)39-27-48-43(51-39)41-21-18-34-17-20-37(46(57)54(34)41)52-47(58)60-2;1-45-19-17-36(48-44(54)56-3)43(53)50(45)40(18-20-45)37-25-33(27-46-37)30-14-11-28(12-15-30)22-29-13-16-35-32(23-29)24-38(47-35)39-10-7-21-49(39)42(52)34(26-41(51)55-2)31-8-5-4-6-9-31;1-56-40(52)22-33(26-7-4-3-5-8-26)42(53)50-18-6-9-38(50)36-21-29-20-32(13-15-34(29)46-36)49-24-28-11-10-27(19-30(28)25-49)37-23-45-41(47-37)39-17-14-31-12-16-35(43(54)51(31)39)48-44(55)57-2;1-44-19-17-35(47-43(53)55-3)42(52)49(44)39(18-20-44)36-24-30(26-45-36)27-11-13-31(14-12-27)56-32-15-16-34-29(22-32)23-37(46-34)38-10-7-21-48(38)41(51)33(25-40(50)54-2)28-8-5-4-6-9-28;1-22(2)33(45-39(51)53-4)37(49)46-19-5-6-31(46)34-40-20-29(42-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-21-41-35(43-30)32-18-16-27-15-17-28(36(48)47(27)32)44-38(50)52-3/h3-5,7-8,10-16,19,23-25,27,34-35,37,40-41H,6,9,17-18,20-22,26H2,1-2H3,(H,48,51)(H,49,50)(H,52,58);4-6,8-9,11-16,23,27,34,36,39-40H,7,10,17-22,24-26H2,1-3H3,(H,48,54);3-5,7-8,10-11,13,15,19-20,23-25,31,33,35,38-39H,6,9,12,14,16-18,21-22H2,1-2H3,(H,45,47)(H,48,55);4-6,8-9,11-16,22,26,33,35,38-39H,7,10,17-21,23-25H2,1-3H3,(H,47,53);7-14,20-22,27-28,31-33H,5-6,15-19H2,1-4H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/b11-10+;;;;/t34-,35+,37-,40?,41-;34-,36+,39?,40+,45+;31-,33+,35-,38?,39-;33-,35+,38?,39+,44+;27-,28?,31+,32+,33+/m01011/s1
InChIKeyLKCRBNQGDCXVNA-RUFOJICTSA-N
MW3810.47 g/mol
LogP33.70
Rot. Bonds48

About methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 159374296) has the molecular formula C219H234N32O31 and a molecular weight of 3810.47 g/mol. Its IUPAC name is methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID159374296
Molecular FormulaC219H234N32O31
Molecular Weight3810.47 g/mol
Exact Mass3807.77
IUPAC Namemethyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(-n3cc4ccc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)cc4c3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Cc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Oc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1c1nc2ccc(/C=C/c3ccc4cc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1.COC(=O)NC1CC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C47H47N7O6.C45H49N5O6.C44H45N7O6.C44H47N5O7.C39H46N8O6/c1-59-42(55)26-35(30-7-4-3-5-8-30)45(56)53-22-6-9-40(53)44-49-36-19-13-29(24-38(36)50-44)11-10-28-12-14-32-25-33(16-15-31(32)23-28)39-27-48-43(51-39)41-21-18-34-17-20-37(46(57)54(34)41)52-47(58)60-2;1-45-19-17-36(48-44(54)56-3)43(53)50(45)40(18-20-45)37-25-33(27-46-37)30-14-11-28(12-15-30)22-29-13-16-35-32(23-29)24-38(47-35)39-10-7-21-49(39)42(52)34(26-41(51)55-2)31-8-5-4-6-9-31;1-56-40(52)22-33(26-7-4-3-5-8-26)42(53)50-18-6-9-38(50)36-21-29-20-32(13-15-34(29)46-36)49-24-28-11-10-27(19-30(28)25-49)37-23-45-41(47-37)39-17-14-31-12-16-35(43(54)51(31)39)48-44(55)57-2;1-44-19-17-35(47-43(53)55-3)42(52)49(44)39(18-20-44)36-24-30(26-45-36)27-11-13-31(14-12-27)56-32-15-16-34-29(22-32)23-37(46-34)38-10-7-21-48(38)41(51)33(25-40(50)54-2)28-8-5-4-6-9-28;1-22(2)33(45-39(51)53-4)37(49)46-19-5-6-31(46)34-40-20-29(42-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-21-41-35(43-30)32-18-16-27-15-17-28(36(48)47(27)32)44-38(50)52-3/h3-5,7-8,10-16,19,23-25,27,34-35,37,40-41H,6,9,17-18,20-22,26H2,1-2H3,(H,48,51)(H,49,50)(H,52,58);4-6,8-9,11-16,23,27,34,36,39-40H,7,10,17-22,24-26H2,1-3H3,(H,48,54);3-5,7-8,10-11,13,15,19-20,23-25,31,33,35,38-39H,6,9,12,14,16-18,21-22H2,1-2H3,(H,45,47)(H,48,55);4-6,8-9,11-16,22,26,33,35,38-39H,7,10,17-21,23-25H2,1-3H3,(H,47,53);7-14,20-22,27-28,31-33H,5-6,15-19H2,1-4H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/b11-10+;;;;/t34-,35+,37-,40?,41-;34-,36+,39?,40+,45+;31-,33+,35-,38?,39-;33-,35+,38?,39+,44+;27-,28?,31+,32+,33+/m01011/s1
InChIKeyLKCRBNQGDCXVNA-RUFOJICTSA-N
XLogP33.70
TPSA757.64 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003810.47
LogP ≤ 533.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate with MolForge

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What is the IUPAC name of methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 159374296) is methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(-n3cc4ccc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)cc4c3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Cc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1C1=Nc2ccc(Oc3ccc(C4=CN=C([C@@H]5CC[C@]6(C)CC[C@H](NC(=O)OC)C(=O)N56)C4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCCC1c1nc2ccc(/C=C/c3ccc4cc(-c5cnc([C@@H]6CC[C@@H]7CC[C@H](NC(=O)OC)C(=O)N76)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1.COC(=O)NC1CC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.
What is the InChIKey of methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is LKCRBNQGDCXVNA-RUFOJICTSA-N. The full InChI is InChI=1S/C47H47N7O6.C45H49N5O6.C44H45N7O6.C44H47N5O7.C39H46N8O6/c1-59-42(55)26-35(30-7-4-3-5-8-30)45(56)53-22-6-9-40(53)44-49-36-19-13-29(24-38(36)50-44)11-10-28-12-14-32-25-33(16-15-31(32)23-28)39-27-48-43(51-39)41-21-18-34-17-20-37(46(57)54(34)41)52-47(58)60-2;1-45-19-17-36(48-44(54)56-3)43(53)50(45)40(18-20-45)37-25-33(27-46-37)30-14-11-28(12-15-30)22-29-13-16-35-32(23-29)24-38(47-35)39-10-7-21-49(39)42(52)34(26-41(51)55-2)31-8-5-4-6-9-31;1-56-40(52)22-33(26-7-4-3-5-8-26)42(53)50-18-6-9-38(50)36-21-29-20-32(13-15-34(29)46-36)49-24-28-11-10-27(19-30(28)25-49)37-23-45-41(47-37)39-17-14-31-12-16-35(43(54)51(31)39)48-44(55)57-2;1-44-19-17-35(47-43(53)55-3)42(52)49(44)39(18-20-44)36-24-30(26-45-36)27-11-13-31(14-12-27)56-32-15-16-34-29(22-32)23-37(46-34)38-10-7-21-48(38)41(51)33(25-40(50)54-2)28-8-5-4-6-9-28;1-22(2)33(45-39(51)53-4)37(49)46-19-5-6-31(46)34-40-20-29(42-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-21-41-35(43-30)32-18-16-27-15-17-28(36(48)47(27)32)44-38(50)52-3/h3-5,7-8,10-16,19,23-25,27,34-35,37,40-41H,6,9,17-18,20-22,26H2,1-2H3,(H,48,51)(H,49,50)(H,52,58);4-6,8-9,11-16,23,27,34,36,39-40H,7,10,17-22,24-26H2,1-3H3,(H,48,54);3-5,7-8,10-11,13,15,19-20,23-25,31,33,35,38-39H,6,9,12,14,16-18,21-22H2,1-2H3,(H,45,47)(H,48,55);4-6,8-9,11-16,22,26,33,35,38-39H,7,10,17-21,23-25H2,1-3H3,(H,47,53);7-14,20-22,27-28,31-33H,5-6,15-19H2,1-4H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/b11-10+;;;;/t34-,35+,37-,40?,41-;34-,36+,39?,40+,45+;31-,33+,35-,38?,39-;33-,35+,38?,39+,44+;27-,28?,31+,32+,33+/m01011/s1.
What are the key properties of methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 3810.47 g/mol, XLogP of 33.70, 48 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[2-[5-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenoxy]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[5-[[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-8a-methyl-5-oxo-1,2,3,6,7,8-hexahydroindolizin-3-yl]-3H-pyrrol-4-yl]phenyl]methyl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(3S,8aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[5-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]isoindol-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[2-[6-[(E)-2-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 159374296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).