ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate

C33H43Cl2N5O8S — CID 68747913

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate (PubChem CID 68747913) has the molecular formula C33H43Cl2N5O8S and a molecular weight of 740.71 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate
• PubChem CID: 68747913
• Molecular Formula: C33H43Cl2N5O8S
• Molecular Weight: 740.71 g/mol
• Exact Mass: 739.22
• IUPAC Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate
• SMILES: CCOC(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1
• InChI: InChI=1S/C33H43Cl2N5O8S/c1-2-48-32(43)23-38(15-12-24-6-10-27(11-7-24)49(36,45)46)30(41)21-28-33(44)40(29(35)20-25-4-8-26(34)9-5-25)22-31(42)39(28)14-3-13-37-16-18-47-19-17-37/h4-11,28-29H,2-3,12-23H2,1H3,(H2,36,45,46)
• InChIKey: HHVJSZYSYGASQX-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 159.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate (CID 68747913) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate is CCOC(=O)CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1.

What is the InChIKey of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate?

The InChIKey is HHVJSZYSYGASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N5O8S/c1-2-48-32(43)23-38(15-12-24-6-10-27(11-7-24)49(36,45)46)30(41)21-28-33(44)40(29(35)20-25-4-8-26(34)9-5-25)22-31(42)39(28)14-3-13-37-16-18-47-19-17-37/h4-11,28-29H,2-3,12-23H2,1H3,(H2,36,45,46).

What are the key properties of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate?

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate has a molecular weight of 740.71 g/mol, XLogP of 1.88, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(4-sulfamoylphenyl)ethyl]amino]acetate is sourced from PubChem (CID 68747913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).