[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone

C249H318N26O64 — CID 159526892

IUPAC[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2N)C1.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2[N+](=O)[O-])C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1
InChIInChI=1S/C57H75N5O13.C54H71N5O13.C39H52N4O9.C34H40N4O11.C34H44N4O7.C31H36N4O11/c1-14-42-22-34(4)29-61(42)54(67)45-26-50(70-13)51(28-47(45)60-56(69)75-57(10,11)12)72-21-15-20-71-49-27-46(44(24-36(49)6)53(66)62-30-35(5)23-43(62)32-73-39(9)63)59-55(68)74-31-41-18-16-40(17-19-41)25-48(64)38(8)58-52(65)37(7)33(2)3;1-31(2)35(6)49(63)55-36(7)45(62)22-37-13-15-38(16-14-37)30-71-52(66)56-43-24-46(34(5)21-41(43)50(64)58-26-32(3)19-39(58)28-60)69-17-12-18-70-48-25-44(57-53(67)72-54(8,9)10)42(23-47(48)68-11)51(65)59-27-33(4)20-40(59)29-61;1-10-27-14-23(2)20-42(27)37(46)30-17-34(48-9)35(19-32(30)41-38(47)52-39(6,7)8)50-13-11-12-49-33-18-31(40)29(16-25(33)4)36(45)43-21-24(3)15-28(43)22-51-26(5)44;1-7-24-11-20(2)17-35(24)34(41)27-14-31(46-6)32(16-29(27)38(44)45)48-10-8-9-47-30-15-28(37(42)43)26(13-22(30)4)33(40)36-18-21(3)12-25(36)19-49-23(5)39;1-7-24-11-20(2)17-37(24)34(41)27-14-31(42-6)32(16-29(27)36)44-10-8-9-43-30-15-28(35)26(13-22(30)4)33(40)38-18-21(3)12-25(38)19-45-23(5)39;1-18-8-21(16-36)32(14-18)30(38)23-10-20(3)27(12-25(23)34(40)41)45-6-5-7-46-29-13-26(35(42)43)24(11-28(29)44-4)31(39)33-15-19(2)9-22(33)17-37/h16-19,24,26-28,33,37-38,42-43H,4-5,14-15,20-23,25,29-32H2,1-3,6-13H3,(H,58,65)(H,59,68)(H,60,69);13-16,21,23-25,31,35-36,39-40,60-61H,3-4,12,17-20,22,26-30H2,1-2,5-11H3,(H,55,63)(H,56,66)(H,57,67);16-19,27-28H,2-3,10-15,20-22,40H2,1,4-9H3,(H,41,47);13-16,24-25H,2-3,7-12,17-19H2,1,4-6H3;13-16,24-25H,2-3,7-12,17-19,35-36H2,1,4-6H3;10-13,21-22,36-37H,1-2,5-9,14-17H2,3-4H3/t37-,38-,42+,43-;35-,36-,39-,40-;27-,28+;2*24-,25+;21-,22-/m001110/s1
InChIKeyMCMQRHJGQYCGTL-WDIWIKLGSA-N
MW4699.40 g/mol
LogP35.95
Rot. Bonds95

About [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone

[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 159526892) has the molecular formula C249H318N26O64 and a molecular weight of 4699.40 g/mol. Its IUPAC name is [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
PubChem CID159526892
Molecular FormulaC249H318N26O64
Molecular Weight4699.40 g/mol
Exact Mass4696.24
IUPAC Name[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2N)C1.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2[N+](=O)[O-])C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1
InChIInChI=1S/C57H75N5O13.C54H71N5O13.C39H52N4O9.C34H40N4O11.C34H44N4O7.C31H36N4O11/c1-14-42-22-34(4)29-61(42)54(67)45-26-50(70-13)51(28-47(45)60-56(69)75-57(10,11)12)72-21-15-20-71-49-27-46(44(24-36(49)6)53(66)62-30-35(5)23-43(62)32-73-39(9)63)59-55(68)74-31-41-18-16-40(17-19-41)25-48(64)38(8)58-52(65)37(7)33(2)3;1-31(2)35(6)49(63)55-36(7)45(62)22-37-13-15-38(16-14-37)30-71-52(66)56-43-24-46(34(5)21-41(43)50(64)58-26-32(3)19-39(58)28-60)69-17-12-18-70-48-25-44(57-53(67)72-54(8,9)10)42(23-47(48)68-11)51(65)59-27-33(4)20-40(59)29-61;1-10-27-14-23(2)20-42(27)37(46)30-17-34(48-9)35(19-32(30)41-38(47)52-39(6,7)8)50-13-11-12-49-33-18-31(40)29(16-25(33)4)36(45)43-21-24(3)15-28(43)22-51-26(5)44;1-7-24-11-20(2)17-35(24)34(41)27-14-31(46-6)32(16-29(27)38(44)45)48-10-8-9-47-30-15-28(37(42)43)26(13-22(30)4)33(40)36-18-21(3)12-25(36)19-49-23(5)39;1-7-24-11-20(2)17-37(24)34(41)27-14-31(42-6)32(16-29(27)36)44-10-8-9-43-30-15-28(35)26(13-22(30)4)33(40)38-18-21(3)12-25(38)19-45-23(5)39;1-18-8-21(16-36)32(14-18)30(38)23-10-20(3)27(12-25(23)34(40)41)45-6-5-7-46-29-13-26(35(42)43)24(11-28(29)44-4)31(39)33-15-19(2)9-22(33)17-37/h16-19,24,26-28,33,37-38,42-43H,4-5,14-15,20-23,25,29-32H2,1-3,6-13H3,(H,58,65)(H,59,68)(H,60,69);13-16,21,23-25,31,35-36,39-40,60-61H,3-4,12,17-20,22,26-30H2,1-2,5-11H3,(H,55,63)(H,56,66)(H,57,67);16-19,27-28H,2-3,10-15,20-22,40H2,1,4-9H3,(H,41,47);13-16,24-25H,2-3,7-12,17-19H2,1,4-6H3;13-16,24-25H,2-3,7-12,17-19,35-36H2,1,4-6H3;10-13,21-22,36-37H,1-2,5-9,14-17H2,3-4H3/t37-,38-,42+,43-;35-,36-,39-,40-;27-,28+;2*24-,25+;21-,22-/m001110/s1
InChIKeyMCMQRHJGQYCGTL-WDIWIKLGSA-N
XLogP35.95
TPSA1130.59 Ų
H-Bond Donors14
H-Bond Acceptors67
Rotatable Bonds95
Heavy Atoms339
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004699.40
LogP ≤ 535.95
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1067

Analyze [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone with MolForge

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Related Compounds

3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid
CID 146459148
[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 58473179
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 87402172
tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 159333850
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
tert-butyl N-[2-[(2S)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 126757664
N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide
CID 158691232
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[3-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175214723
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 159703395
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-amino-2-methoxyphenoxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 77429753
prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone (CID 159526892) is [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2N)C1.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4COC(C)=O)cc3C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCCCOc3cc([N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2[N+](=O)[O-])C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C=C1C[C@@H](COC(C)=O)N(C(=O)c2cc(C)c(OCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc2)C1.
What is the InChIKey of [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?
The InChIKey is MCMQRHJGQYCGTL-WDIWIKLGSA-N. The full InChI is InChI=1S/C57H75N5O13.C54H71N5O13.C39H52N4O9.C34H40N4O11.C34H44N4O7.C31H36N4O11/c1-14-42-22-34(4)29-61(42)54(67)45-26-50(70-13)51(28-47(45)60-56(69)75-57(10,11)12)72-21-15-20-71-49-27-46(44(24-36(49)6)53(66)62-30-35(5)23-43(62)32-73-39(9)63)59-55(68)74-31-41-18-16-40(17-19-41)25-48(64)38(8)58-52(65)37(7)33(2)3;1-31(2)35(6)49(63)55-36(7)45(62)22-37-13-15-38(16-14-37)30-71-52(66)56-43-24-46(34(5)21-41(43)50(64)58-26-32(3)19-39(58)28-60)69-17-12-18-70-48-25-44(57-53(67)72-54(8,9)10)42(23-47(48)68-11)51(65)59-27-33(4)20-40(59)29-61;1-10-27-14-23(2)20-42(27)37(46)30-17-34(48-9)35(19-32(30)41-38(47)52-39(6,7)8)50-13-11-12-49-33-18-31(40)29(16-25(33)4)36(45)43-21-24(3)15-28(43)22-51-26(5)44;1-7-24-11-20(2)17-35(24)34(41)27-14-31(46-6)32(16-29(27)38(44)45)48-10-8-9-47-30-15-28(37(42)43)26(13-22(30)4)33(40)36-18-21(3)12-25(36)19-49-23(5)39;1-7-24-11-20(2)17-37(24)34(41)27-14-31(42-6)32(16-29(27)36)44-10-8-9-43-30-15-28(35)26(13-22(30)4)33(40)38-18-21(3)12-25(38)19-45-23(5)39;1-18-8-21(16-36)32(14-18)30(38)23-10-20(3)27(12-25(23)34(40)41)45-6-5-7-46-29-13-26(35(42)43)24(11-28(29)44-4)31(39)33-15-19(2)9-22(33)17-37/h16-19,24,26-28,33,37-38,42-43H,4-5,14-15,20-23,25,29-32H2,1-3,6-13H3,(H,58,65)(H,59,68)(H,60,69);13-16,21,23-25,31,35-36,39-40,60-61H,3-4,12,17-20,22,26-30H2,1-2,5-11H3,(H,55,63)(H,56,66)(H,57,67);16-19,27-28H,2-3,10-15,20-22,40H2,1,4-9H3,(H,41,47);13-16,24-25H,2-3,7-12,17-19H2,1,4-6H3;13-16,24-25H,2-3,7-12,17-19,35-36H2,1,4-6H3;10-13,21-22,36-37H,1-2,5-9,14-17H2,3-4H3/t37-,38-,42+,43-;35-,36-,39-,40-;27-,28+;2*24-,25+;21-,22-/m001110/s1.
What are the key properties of [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone?
[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 4699.40 g/mol, XLogP of 35.95, 95 rotatable bonds, 14 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 159526892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).