1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate

C124H116Br4Cl4N14O12S4 — CID 158151379

About 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate

1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate (PubChem CID 158151379) has the molecular formula C124H116Br4Cl4N14O12S4 and a molecular weight of 2584.07 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate
• PubChem CID: 158151379
• Molecular Formula: C124H116Br4Cl4N14O12S4
• Molecular Weight: 2584.07 g/mol
• Exact Mass: 2576.33
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(SC2(C(=O)NCCOCCNC(=O)C3(Sc4ccc(C)cc4)CC(=O)N(Cc4ccc(Br)cc4)C3c3c[nH]c4cc(Cl)ccc34)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C)C(=O)C3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C58H52Br2Cl2N6O5S2.C34H34BrClN4O4S.C32H30BrClN4O3S/c1-35-3-17-43(18-4-35)74-57(29-51(69)67(33-37-7-11-39(59)12-8-37)53(57)47-31-65-49-27-41(61)15-21-45(47)49)55(71)63-23-25-73-26-24-64-56(72)58(75-44-19-5-36(2)6-20-44)30-52(70)68(34-38-9-13-40(60)14-10-38)54(58)48-32-66-50-28-42(62)16-22-46(48)50;1-3-44-33(43)39-16-14-38(15-17-39)32(42)34(45-26-11-4-22(2)5-12-26)19-30(41)40(21-23-6-8-24(35)9-7-23)31(34)28-20-37-29-18-25(36)10-13-27(28)29;1-20-3-10-24(11-4-20)42-32(31(41)37-14-13-36(2)29(40)19-37)16-28(39)38(18-21-5-7-22(33)8-6-21)30(32)26-17-35-27-15-23(34)9-12-25(26)27/h3-22,27-28,31-32,53-54,65-66H,23-26,29-30,33-34H2,1-2H3,(H,63,71)(H,64,72);4-13,18,20,31,37H,3,14-17,19,21H2,1-2H3;3-12,15,17,30,35H,13-14,16,18-19H2,1-2H3/t;31-,34-;30-,32-/m.00/s1
• InChIKey: FVDOQKOPLVXMJT-WRAYLABVSA-N
• XLogP: 26.45
• TPSA: 302.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2584.07
LogP ≤ 5	26.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate (CID 158151379) is 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate is CCOC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(SC2(C(=O)NCCOCCNC(=O)C3(Sc4ccc(C)cc4)CC(=O)N(Cc4ccc(Br)cc4)C3c3c[nH]c4cc(Cl)ccc34)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C)C(=O)C3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate?

The InChIKey is FVDOQKOPLVXMJT-WRAYLABVSA-N. The full InChI is InChI=1S/C58H52Br2Cl2N6O5S2.C34H34BrClN4O4S.C32H30BrClN4O3S/c1-35-3-17-43(18-4-35)74-57(29-51(69)67(33-37-7-11-39(59)12-8-37)53(57)47-31-65-49-27-41(61)15-21-45(47)49)55(71)63-23-25-73-26-24-64-56(72)58(75-44-19-5-36(2)6-20-44)30-52(70)68(34-38-9-13-40(60)14-10-38)54(58)48-32-66-50-28-42(62)16-22-46(48)50;1-3-44-33(43)39-16-14-38(15-17-39)32(42)34(45-26-11-4-22(2)5-12-26)19-30(41)40(21-23-6-8-24(35)9-7-23)31(34)28-20-37-29-18-25(36)10-13-27(28)29;1-20-3-10-24(11-4-20)42-32(31(41)37-14-13-36(2)29(40)19-37)16-28(39)38(18-21-5-7-22(33)8-6-21)30(32)26-17-35-27-15-23(34)9-12-25(26)27/h3-22,27-28,31-32,53-54,65-66H,23-26,29-30,33-34H2,1-2H3,(H,63,71)(H,64,72);4-13,18,20,31,37H,3,14-17,19,21H2,1-2H3;3-12,15,17,30,35H,13-14,16,18-19H2,1-2H3/t;31-,34-;30-,32-/m.00/s1.

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate?

1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate has a molecular weight of 2584.07 g/mol, XLogP of 26.45, 31 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-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)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-1-methylpiperazin-2-one;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-carboxylate is sourced from PubChem (CID 158151379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).