2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate

C49H73N7O19S2 — CID 176738641

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate (PubChem CID 176738641) has the molecular formula C49H73N7O19S2 and a molecular weight of 1128.29 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
• PubChem CID: 176738641
• Molecular Formula: C49H73N7O19S2
• Molecular Weight: 1128.29 g/mol
• Exact Mass: 1127.44
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
• SMILES: CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC1C(=O)C=CC1=O)C(=O)C1=Cc2ccc(S(=O)(=O)Nc3nccs3)cc2N=C(N)C1
• InChI: InChI=1S/C49H73N7O19S2/c1-2-10-56(47(60)39-34-38-3-4-40(36-42(38)54-45(50)35-39)77(62,63)55-48-52-9-33-76-48)75-12-8-53-49(61)74-32-31-73-30-29-72-28-27-71-26-25-70-24-23-69-22-21-68-20-19-67-18-17-66-16-15-65-14-13-64-11-7-51-46(59)37-41-43(57)5-6-44(41)58/h3-6,9,33-34,36,41H,2,7-8,10-32,35,37H2,1H3,(H2,50,54)(H,51,59)(H,52,55)(H,53,61)
• InChIKey: WNCDPTPEMZBTNF-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 320.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.29
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate (CID 176738641) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate is CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC1C(=O)C=CC1=O)C(=O)C1=Cc2ccc(S(=O)(=O)Nc3nccs3)cc2N=C(N)C1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

The InChIKey is WNCDPTPEMZBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N7O19S2/c1-2-10-56(47(60)39-34-38-3-4-40(36-42(38)54-45(50)35-39)77(62,63)55-48-52-9-33-76-48)75-12-8-53-49(61)74-32-31-73-30-29-72-28-27-71-26-25-70-24-23-69-22-21-68-20-19-67-18-17-66-16-15-65-14-13-64-11-7-51-46(59)37-41-43(57)5-6-44(41)58/h3-6,9,33-34,36,41H,2,7-8,10-32,35,37H2,1H3,(H2,50,54)(H,51,59)(H,52,55)(H,53,61).

What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate?

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate has a molecular weight of 1128.29 g/mol, XLogP of 1.61, 45 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate is sourced from PubChem (CID 176738641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).