(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one

C206H210Br6Cl6N26O18S6 — CID 157495462

IUPAC(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)N(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/2C36H38BrClN4O3S.C35H36BrClN4O3S.C34H35BrClN5O3S.C33H33BrClN5O3S.C32H30BrClN4O3S/c1-23-5-12-27(13-6-23)46-36(34(45)41-17-15-40(16-18-41)33(44)35(2,3)4)20-31(43)42(22-24-7-9-25(37)10-8-24)32(36)29-21-39-30-19-26(38)11-14-28(29)30;1-3-4-5-32(43)40-16-18-41(19-17-40)35(45)36(46-28-13-6-24(2)7-14-28)21-33(44)42(23-25-8-10-26(37)11-9-25)34(36)30-22-39-31-20-27(38)12-15-29(30)31;1-22(2)33(43)39-14-16-40(17-15-39)34(44)35(45-27-11-4-23(3)5-12-27)19-31(42)41(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-22-4-11-26(12-5-22)45-34(32(43)39-14-16-40(17-15-39)33(44)38(2)3)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-37-29-18-25(36)10-13-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28/h5-14,19,21,32,39H,15-18,20,22H2,1-4H3;6-15,20,22,34,39H,3-5,16-19,21,23H2,1-2H3;4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3;4-13,18,20,31,37H,14-17,19,21H2,1-3H3;3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3/t32-,36-;34-,36-;32-,35-;31-,34-;30-,33-;30-,32-/m000000/s1
InChIKeyBXTYJDWGJOUFED-KAZKDALPSA-N
MW4222.65 g/mol
LogP41.90
Rot. Bonds41

About (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one

(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 157495462) has the molecular formula C206H210Br6Cl6N26O18S6 and a molecular weight of 4222.65 g/mol. Its IUPAC name is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID157495462
Molecular FormulaC206H210Br6Cl6N26O18S6
Molecular Weight4222.65 g/mol
Exact Mass4210.79
IUPAC Name(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)N(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/2C36H38BrClN4O3S.C35H36BrClN4O3S.C34H35BrClN5O3S.C33H33BrClN5O3S.C32H30BrClN4O3S/c1-23-5-12-27(13-6-23)46-36(34(45)41-17-15-40(16-18-41)33(44)35(2,3)4)20-31(43)42(22-24-7-9-25(37)10-8-24)32(36)29-21-39-30-19-26(38)11-14-28(29)30;1-3-4-5-32(43)40-16-18-41(19-17-40)35(45)36(46-28-13-6-24(2)7-14-28)21-33(44)42(23-25-8-10-26(37)11-9-25)34(36)30-22-39-31-20-27(38)12-15-29(30)31;1-22(2)33(43)39-14-16-40(17-15-39)34(44)35(45-27-11-4-23(3)5-12-27)19-31(42)41(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-22-4-11-26(12-5-22)45-34(32(43)39-14-16-40(17-15-39)33(44)38(2)3)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-37-29-18-25(36)10-13-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28/h5-14,19,21,32,39H,15-18,20,22H2,1-4H3;6-15,20,22,34,39H,3-5,16-19,21,23H2,1-2H3;4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3;4-13,18,20,31,37H,14-17,19,21H2,1-3H3;3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3/t32-,36-;34-,36-;32-,35-;31-,34-;30-,33-;30-,32-/m000000/s1
InChIKeyBXTYJDWGJOUFED-KAZKDALPSA-N
XLogP41.90
TPSA475.59 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004222.65
LogP ≤ 541.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 157495462) is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one is CCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)N(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is BXTYJDWGJOUFED-KAZKDALPSA-N. The full InChI is InChI=1S/2C36H38BrClN4O3S.C35H36BrClN4O3S.C34H35BrClN5O3S.C33H33BrClN5O3S.C32H30BrClN4O3S/c1-23-5-12-27(13-6-23)46-36(34(45)41-17-15-40(16-18-41)33(44)35(2,3)4)20-31(43)42(22-24-7-9-25(37)10-8-24)32(36)29-21-39-30-19-26(38)11-14-28(29)30;1-3-4-5-32(43)40-16-18-41(19-17-40)35(45)36(46-28-13-6-24(2)7-14-28)21-33(44)42(23-25-8-10-26(37)11-9-25)34(36)30-22-39-31-20-27(38)12-15-29(30)31;1-22(2)33(43)39-14-16-40(17-15-39)34(44)35(45-27-11-4-23(3)5-12-27)19-31(42)41(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-22-4-11-26(12-5-22)45-34(32(43)39-14-16-40(17-15-39)33(44)38(2)3)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-37-29-18-25(36)10-13-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28/h5-14,19,21,32,39H,15-18,20,22H2,1-4H3;6-15,20,22,34,39H,3-5,16-19,21,23H2,1-2H3;4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3;4-13,18,20,31,37H,14-17,19,21H2,1-3H3;3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3/t32-,36-;34-,36-;32-,35-;31-,34-;30-,33-;30-,32-/m000000/s1.
What are the key properties of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one?
(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 4222.65 g/mol, XLogP of 41.90, 41 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-pentanoylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 157495462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).