N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C218H244Br5Cl6F3N34O18S6 — CID 161238302

IUPACN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccn3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCN(CCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C39H46BrClN6O3S.C39H47BrClN5O3S.C37H44BrClN6O2S.C36H40BrClN6O4S.C35H35ClF3N5O3S.C32H32BrClN6O3S/c1-3-43-38(50)45-21-19-44(20-22-45)37(49)39(51-31-14-7-27(2)8-15-31)24-35(48)47(25-28-9-11-29(40)12-10-28)36(39)33-26-46(18-6-4-5-17-42)34-23-30(41)13-16-32(33)34;1-28-6-13-32(14-7-28)50-39(38(48)43-17-5-18-44-20-22-49-23-21-44)25-36(47)46(26-29-8-10-30(40)11-9-29)37(39)34-27-45(19-4-2-3-16-42)35-24-31(41)12-15-33(34)35;1-26-4-11-30(12-5-26)48-37(36(47)41-15-3-17-44-20-18-43(19-21-44)16-2-14-40)23-34(46)45(25-27-6-8-28(38)9-7-27)35(37)32-24-42-33-22-29(39)10-13-31(32)33;1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-2-35-31(43)39-15-13-38(14-16-39)30(42)32(44-27-5-3-4-12-36-27)18-28(41)40(20-21-6-8-22(33)9-7-21)29(32)25-19-37-26-17-23(34)10-11-24(25)26/h7-16,23,26,36H,3-6,17-22,24-25,42H2,1-2H3,(H,43,50);6-15,24,27,37H,2-5,16-23,25-26,42H2,1H3,(H,43,48);4-13,22,24,35,42H,2-3,14-21,23,25,40H2,1H3,(H,41,47);2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);3-12,17,19,29,37H,2,13-16,18,20H2,1H3,(H,35,43)/t36-,39-;37-,39-;35-,37-;33-,36-;31-,34-;29-,32-/m000000/s1
InChIKeyUZQVXOJYHLLSOU-RMGAICICSA-N
MW4490.20 g/mol
LogP39.69
Rot. Bonds65

About N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 161238302) has the molecular formula C218H244Br5Cl6F3N34O18S6 and a molecular weight of 4490.20 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID161238302
Molecular FormulaC218H244Br5Cl6F3N34O18S6
Molecular Weight4490.20 g/mol
Exact Mass4479.15
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccn3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCN(CCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C39H46BrClN6O3S.C39H47BrClN5O3S.C37H44BrClN6O2S.C36H40BrClN6O4S.C35H35ClF3N5O3S.C32H32BrClN6O3S/c1-3-43-38(50)45-21-19-44(20-22-45)37(49)39(51-31-14-7-27(2)8-15-31)24-35(48)47(25-28-9-11-29(40)12-10-28)36(39)33-26-46(18-6-4-5-17-42)34-23-30(41)13-16-32(33)34;1-28-6-13-32(14-7-28)50-39(38(48)43-17-5-18-44-20-22-49-23-21-44)25-36(47)46(26-29-8-10-30(40)11-9-29)37(39)34-27-45(19-4-2-3-16-42)35-24-31(41)12-15-33(34)35;1-26-4-11-30(12-5-26)48-37(36(47)41-15-3-17-44-20-18-43(19-21-44)16-2-14-40)23-34(46)45(25-27-6-8-28(38)9-7-27)35(37)32-24-42-33-22-29(39)10-13-31(32)33;1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-2-35-31(43)39-15-13-38(14-16-39)30(42)32(44-27-5-3-4-12-36-27)18-28(41)40(20-21-6-8-22(33)9-7-21)29(32)25-19-37-26-17-23(34)10-11-24(25)26/h7-16,23,26,36H,3-6,17-22,24-25,42H2,1-2H3,(H,43,50);6-15,24,27,37H,2-5,16-23,25-26,42H2,1H3,(H,43,48);4-13,22,24,35,42H,2-3,14-21,23,25,40H2,1H3,(H,41,47);2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);3-12,17,19,29,37H,2,13-16,18,20H2,1H3,(H,35,43)/t36-,39-;37-,39-;35-,37-;33-,36-;31-,34-;29-,32-/m000000/s1
InChIKeyUZQVXOJYHLLSOU-RMGAICICSA-N
XLogP39.69
TPSA608.83 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds65
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004490.20
LogP ≤ 539.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 161238302) is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccn3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCN(CCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CCCCCN)c3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is UZQVXOJYHLLSOU-RMGAICICSA-N. The full InChI is InChI=1S/C39H46BrClN6O3S.C39H47BrClN5O3S.C37H44BrClN6O2S.C36H40BrClN6O4S.C35H35ClF3N5O3S.C32H32BrClN6O3S/c1-3-43-38(50)45-21-19-44(20-22-45)37(49)39(51-31-14-7-27(2)8-15-31)24-35(48)47(25-28-9-11-29(40)12-10-28)36(39)33-26-46(18-6-4-5-17-42)34-23-30(41)13-16-32(33)34;1-28-6-13-32(14-7-28)50-39(38(48)43-17-5-18-44-20-22-49-23-21-44)25-36(47)46(26-29-8-10-30(40)11-9-29)37(39)34-27-45(19-4-2-3-16-42)35-24-31(41)12-15-33(34)35;1-26-4-11-30(12-5-26)48-37(36(47)41-15-3-17-44-20-18-43(19-21-44)16-2-14-40)23-34(46)45(25-27-6-8-28(38)9-7-27)35(37)32-24-42-33-22-29(39)10-13-31(32)33;1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-2-35-31(43)39-15-13-38(14-16-39)30(42)32(44-27-5-3-4-12-36-27)18-28(41)40(20-21-6-8-22(33)9-7-21)29(32)25-19-37-26-17-23(34)10-11-24(25)26/h7-16,23,26,36H,3-6,17-22,24-25,42H2,1-2H3,(H,43,50);6-15,24,27,37H,2-5,16-23,25-26,42H2,1H3,(H,43,48);4-13,22,24,35,42H,2-3,14-21,23,25,40H2,1H3,(H,41,47);2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);3-12,17,19,29,37H,2,13-16,18,20H2,1H3,(H,35,43)/t36-,39-;37-,39-;35-,37-;33-,36-;31-,34-;29-,32-/m000000/s1.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 4490.20 g/mol, XLogP of 39.69, 65 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-2-[1-(5-aminopentyl)-6-chloroindol-3-yl]-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(2S,3S)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-pyridin-2-ylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 161238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).