tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C261H267N33O28 — CID 159957521

IUPACtert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21.CCc1cccc(C)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(C)cccc3CC)cc2)cc1.CCc1cccc(CC)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(CC)cccc3CC)cc2)cc1.Cn1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CCc2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)c1cnc[nH]1
InChIInChI=1S/C52H54N6O8.C46H52N4O4.C44H42N6O4.C44H48N4O4.C43H39N5O4.C32H32N8O4/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42;1-5-33-13-9-14-34(6-2)41(33)45(53)49-29-11-17-39(49)43(51)47-37-25-21-31(22-26-37)19-20-32-23-27-38(28-24-32)48-44(52)40-18-12-30-50(40)46(54)42-35(7-3)15-10-16-36(42)8-4;1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38;1-5-33-13-7-11-29(3)39(33)43(51)47-27-9-15-37(47)41(49)45-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)46-42(50)38-16-10-28-48(38)44(52)40-30(4)12-8-14-34(40)6-2;49-40(38-11-5-25-47(38)42(51)35-24-19-30-7-1-2-8-33(30)35)45-31-20-15-28(16-21-31)13-14-29-17-22-32(23-18-29)46-41(50)39-12-6-26-48(39)43(52)36-27-44-37-10-4-3-9-34(36)37;41-29(27-3-1-15-39(27)31(43)25-17-33-19-35-25)37-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)38-30(42)28-4-2-16-40(28)32(44)26-18-34-20-36-26/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60);9-10,13-16,19-28,39-40H,5-8,11-12,17-18,29-30H2,1-4H3,(H,47,51)(H,48,52);3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52);7-8,11-14,17-26,37-38H,5-6,9-10,15-16,27-28H2,1-4H3,(H,45,49)(H,46,50);1-4,7-10,13-18,20-24,27,38-39,44H,5-6,11-12,19,25-26H2,(H,45,49)(H,46,50);5-14,17-20,27-28H,1-4,15-16H2,(H,33,35)(H,34,36)(H,37,41)(H,38,42)/b2*20-19+;16-15+;18-17+;14-13+;6-5+/t43-,44-;2*39-,40-;37-,38-;38-,39-;27-,28-/m000000/s1
InChIKeyOCXCVZKVYYWJKL-TVNBVBGVSA-N
MW4314.21 g/mol
LogP44.77
Rot. Bonds54

About tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 159957521) has the molecular formula C261H267N33O28 and a molecular weight of 4314.21 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID159957521
Molecular FormulaC261H267N33O28
Molecular Weight4314.21 g/mol
Exact Mass4311.05
IUPAC Nametert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21.CCc1cccc(C)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(C)cccc3CC)cc2)cc1.CCc1cccc(CC)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(CC)cccc3CC)cc2)cc1.Cn1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CCc2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)c1cnc[nH]1
InChIInChI=1S/C52H54N6O8.C46H52N4O4.C44H42N6O4.C44H48N4O4.C43H39N5O4.C32H32N8O4/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42;1-5-33-13-9-14-34(6-2)41(33)45(53)49-29-11-17-39(49)43(51)47-37-25-21-31(22-26-37)19-20-32-23-27-38(28-24-32)48-44(52)40-18-12-30-50(40)46(54)42-35(7-3)15-10-16-36(42)8-4;1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38;1-5-33-13-7-11-29(3)39(33)43(51)47-27-9-15-37(47)41(49)45-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)46-42(50)38-16-10-28-48(38)44(52)40-30(4)12-8-14-34(40)6-2;49-40(38-11-5-25-47(38)42(51)35-24-19-30-7-1-2-8-33(30)35)45-31-20-15-28(16-21-31)13-14-29-17-22-32(23-18-29)46-41(50)39-12-6-26-48(39)43(52)36-27-44-37-10-4-3-9-34(36)37;41-29(27-3-1-15-39(27)31(43)25-17-33-19-35-25)37-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)38-30(42)28-4-2-16-40(28)32(44)26-18-34-20-36-26/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60);9-10,13-16,19-28,39-40H,5-8,11-12,17-18,29-30H2,1-4H3,(H,47,51)(H,48,52);3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52);7-8,11-14,17-26,37-38H,5-6,9-10,15-16,27-28H2,1-4H3,(H,45,49)(H,46,50);1-4,7-10,13-18,20-24,27,38-39,44H,5-6,11-12,19,25-26H2,(H,45,49)(H,46,50);5-14,17-20,27-28H,1-4,15-16H2,(H,33,35)(H,34,36)(H,37,41)(H,38,42)/b2*20-19+;16-15+;18-17+;14-13+;6-5+/t43-,44-;2*39-,40-;37-,38-;38-,39-;27-,28-/m000000/s1
InChIKeyOCXCVZKVYYWJKL-TVNBVBGVSA-N
XLogP44.77
TPSA738.39 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds54
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004314.21
LogP ≤ 544.77
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Analyze tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 159957521) is tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CC(C)(C)OC(=O)n1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C(=O)OC(C)(C)C)c5ccccc45)cc3)cc2)c2ccccc21.CCc1cccc(C)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(C)cccc3CC)cc2)cc1.CCc1cccc(CC)c1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c(CC)cccc3CC)cc2)cc1.Cn1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CCc2ccccc21.O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)c1cnc[nH]1.
What is the InChIKey of tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OCXCVZKVYYWJKL-TVNBVBGVSA-N. The full InChI is InChI=1S/C52H54N6O8.C46H52N4O4.C44H42N6O4.C44H48N4O4.C43H39N5O4.C32H32N8O4/c1-51(2,3)65-49(63)57-31-39(37-13-7-9-15-41(37)57)47(61)55-29-11-17-43(55)45(59)53-35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)54-46(60)44-18-12-30-56(44)48(62)40-32-58(50(64)66-52(4,5)6)42-16-10-8-14-38(40)42;1-5-33-13-9-14-34(6-2)41(33)45(53)49-29-11-17-39(49)43(51)47-37-25-21-31(22-26-37)19-20-32-23-27-38(28-24-32)48-44(52)40-18-12-30-50(40)46(54)42-35(7-3)15-10-16-36(42)8-4;1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38;1-5-33-13-7-11-29(3)39(33)43(51)47-27-9-15-37(47)41(49)45-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)46-42(50)38-16-10-28-48(38)44(52)40-30(4)12-8-14-34(40)6-2;49-40(38-11-5-25-47(38)42(51)35-24-19-30-7-1-2-8-33(30)35)45-31-20-15-28(16-21-31)13-14-29-17-22-32(23-18-29)46-41(50)39-12-6-26-48(39)43(52)36-27-44-37-10-4-3-9-34(36)37;41-29(27-3-1-15-39(27)31(43)25-17-33-19-35-25)37-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)38-30(42)28-4-2-16-40(28)32(44)26-18-34-20-36-26/h7-10,13-16,19-28,31-32,43-44H,11-12,17-18,29-30H2,1-6H3,(H,53,59)(H,54,60);9-10,13-16,19-28,39-40H,5-8,11-12,17-18,29-30H2,1-4H3,(H,47,51)(H,48,52);3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52);7-8,11-14,17-26,37-38H,5-6,9-10,15-16,27-28H2,1-4H3,(H,45,49)(H,46,50);1-4,7-10,13-18,20-24,27,38-39,44H,5-6,11-12,19,25-26H2,(H,45,49)(H,46,50);5-14,17-20,27-28H,1-4,15-16H2,(H,33,35)(H,34,36)(H,37,41)(H,38,42)/b2*20-19+;16-15+;18-17+;14-13+;6-5+/t43-,44-;2*39-,40-;37-,38-;38-,39-;27-,28-/m000000/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 4314.21 g/mol, XLogP of 44.77, 54 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate;(2S)-1-(2,6-diethylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2,6-diethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(2-ethyl-6-methylbenzoyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-ethyl-6-methylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1H-imidazole-5-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(3H-indene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159957521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).