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

C58H52Br2Cl2N6O5S2 — CID 59249806

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

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 (PubChem CID 59249806) has the molecular formula C58H52Br2Cl2N6O5S2 and a molecular weight of 1207.94 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.

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
• PubChem CID: 59249806
• Molecular Formula: C58H52Br2Cl2N6O5S2
• Molecular Weight: 1207.94 g/mol
• Exact Mass: 1204.12
• 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
• SMILES: 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
• InChI: InChI=1S/C58H52Br2Cl2N6O5S2/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/h3-22,27-28,31-32,53-54,65-66H,23-26,29-30,33-34H2,1-2H3,(H,63,71)(H,64,72)
• InChIKey: AYLIHFVKIVESQV-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 139.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.94
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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?

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 (CID 59249806) 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.

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?

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 is 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.

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?

The InChIKey is AYLIHFVKIVESQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52Br2Cl2N6O5S2/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/h3-22,27-28,31-32,53-54,65-66H,23-26,29-30,33-34H2,1-2H3,(H,63,71)(H,64,72).

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?

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 has a molecular weight of 1207.94 g/mol, XLogP of 13.06, 18 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 59249806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).