(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C163H167Br5Cl5N21O15S6 — CID 157135626

IUPAC(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=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(S(C)(=O)=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCOCCN)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H35BrClN5O3S.C33H32BrClN4O3S.C33H36BrClN4O2S.C32H32BrClN4O4S2.C31H32BrClN4O3S/c1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-21-3-10-26(11-4-21)43-33(32(42)38-15-13-37(14-16-38)22(2)40)18-30(41)39(20-23-5-7-24(34)8-6-23)31(33)28-19-36-29-17-25(35)9-12-27(28)29;1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30;1-21-3-10-25(11-4-21)43-32(31(40)36-13-15-37(16-14-36)44(2,41)42)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-20-2-9-24(10-3-20)41-31(30(39)35-13-15-40-14-12-34)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-36-27-16-23(33)8-11-25(26)27/h4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);3-12,17,19,31,36H,13-16,18,20H2,1-2H3;2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40);3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,16,18,29,36H,12-15,17,19,34H2,1H3,(H,35,39)/t31-,34-;2*31-,33-;30-,32-;29-,31-/m00000/s1
InChIKeyAJOWAGYJTAITCU-PWXUIKKTSA-N
MW3429.45 g/mol
LogP32.17
Rot. Bonds40

About (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 157135626) has the molecular formula C163H167Br5Cl5N21O15S6 and a molecular weight of 3429.45 g/mol. Its IUPAC name is (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID157135626
Molecular FormulaC163H167Br5Cl5N21O15S6
Molecular Weight3429.45 g/mol
Exact Mass3419.56
IUPAC Name(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=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(S(C)(=O)=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCOCCN)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H35BrClN5O3S.C33H32BrClN4O3S.C33H36BrClN4O2S.C32H32BrClN4O4S2.C31H32BrClN4O3S/c1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-21-3-10-26(11-4-21)43-33(32(42)38-15-13-37(14-16-38)22(2)40)18-30(41)39(20-23-5-7-24(34)8-6-23)31(33)28-19-36-29-17-25(35)9-12-27(28)29;1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30;1-21-3-10-25(11-4-21)43-32(31(40)36-13-15-37(16-14-36)44(2,41)42)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-20-2-9-24(10-3-20)41-31(30(39)35-13-15-40-14-12-34)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-36-27-16-23(33)8-11-25(26)27/h4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);3-12,17,19,31,36H,13-16,18,20H2,1-2H3;2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40);3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,16,18,29,36H,12-15,17,19,34H2,1H3,(H,35,39)/t31-,34-;2*31-,33-;30-,32-;29-,31-/m00000/s1
InChIKeyAJOWAGYJTAITCU-PWXUIKKTSA-N
XLogP32.17
TPSA420.31 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003429.45
LogP ≤ 532.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 157135626) is (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=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(S(C)(=O)=O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)NCCOCCN)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is AJOWAGYJTAITCU-PWXUIKKTSA-N. The full InChI is InChI=1S/C34H35BrClN5O3S.C33H32BrClN4O3S.C33H36BrClN4O2S.C32H32BrClN4O4S2.C31H32BrClN4O3S/c1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-21-3-10-26(11-4-21)43-33(32(42)38-15-13-37(14-16-38)22(2)40)18-30(41)39(20-23-5-7-24(34)8-6-23)31(33)28-19-36-29-17-25(35)9-12-27(28)29;1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30;1-21-3-10-25(11-4-21)43-32(31(40)36-13-15-37(16-14-36)44(2,41)42)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-20-2-9-24(10-3-20)41-31(30(39)35-13-15-40-14-12-34)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-36-27-16-23(33)8-11-25(26)27/h4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);3-12,17,19,31,36H,13-16,18,20H2,1-2H3;2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40);3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,16,18,29,36H,12-15,17,19,34H2,1H3,(H,35,39)/t31-,34-;2*31-,33-;30-,32-;29-,31-/m00000/s1.
What are the key properties of (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
(4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 3429.45 g/mol, XLogP of 32.17, 40 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(2S,3S)-N-[2-(2-aminoethoxy)ethyl]-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one;(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 157135626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).