4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C49H71F4N5O20S — CID 167207425

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 167207425) has the molecular formula C49H71F4N5O20S and a molecular weight of 1158.18 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 167207425
• Molecular Formula: C49H71F4N5O20S
• Molecular Weight: 1158.18 g/mol
• Exact Mass: 1157.43
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
• InChI: InChI=1S/C49H71F4N5O20S/c1-4-9-58(48(61)37-32-35-5-6-36(47(60)57(2)3)33-38(35)56-39(54)34-37)77-11-8-55-49(62)76-31-30-75-29-28-74-27-26-73-25-24-72-23-22-71-21-20-70-19-18-69-17-16-68-15-14-67-13-12-66-10-7-40(59)78-45-41(50)43(52)46(79(63,64)65)44(53)42(45)51/h5-6,32-33H,4,7-31,34H2,1-3H3,(H2,54,56)(H,55,62)(H,63,64,65)
• InChIKey: ATDZFDYJSCLOOW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 299.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.18
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 167207425) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is ATDZFDYJSCLOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71F4N5O20S/c1-4-9-58(48(61)37-32-35-5-6-36(47(60)57(2)3)33-38(35)56-39(54)34-37)77-11-8-55-49(62)76-31-30-75-29-28-74-27-26-73-25-24-72-23-22-71-21-20-70-19-18-69-17-16-68-15-14-67-13-12-66-10-7-40(59)78-45-41(50)43(52)46(79(63,64)65)44(53)42(45)51/h5-6,32-33H,4,7-31,34H2,1-3H3,(H2,54,56)(H,55,62)(H,63,64,65).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1158.18 g/mol, XLogP of 3.03, 43 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 167207425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).