3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C52H80N6O17 — CID 171058392

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 171058392) has the molecular formula C52H80N6O17 and a molecular weight of 1061.24 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 171058392
• Molecular Formula: C52H80N6O17
• Molecular Weight: 1061.24 g/mol
• Exact Mass: 1060.56
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C1=Cc2ccc(C(=O)N3CCC[C@@H](Nc4ccccc4)C3)cc2N=C(N)C1
• InChI: InChI=1S/C52H80N6O17/c1-2-14-58(51(62)44-38-42-10-11-43(39-47(42)56-48(53)40-44)50(61)57-15-6-9-46(41-57)55-45-7-4-3-5-8-45)75-17-13-54-52(63)74-37-36-73-35-34-72-33-32-71-31-30-70-29-28-69-27-26-68-25-24-67-23-22-66-21-20-65-19-18-64-16-12-49(59)60/h3-5,7-8,10-11,38-39,46,55H,2,6,9,12-37,40-41H2,1H3,(H2,53,56)(H,54,63)(H,59,60)/t46-/m1/s1
• InChIKey: XJZXNHFUTLOIQO-YACUFSJGSA-N
• XLogP: 3.72
• TPSA: 268.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.24
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 171058392) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCN(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C1=Cc2ccc(C(=O)N3CCC[C@@H](Nc4ccccc4)C3)cc2N=C(N)C1.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is XJZXNHFUTLOIQO-YACUFSJGSA-N. The full InChI is InChI=1S/C52H80N6O17/c1-2-14-58(51(62)44-38-42-10-11-43(39-47(42)56-48(53)40-44)50(61)57-15-6-9-46(41-57)55-45-7-4-3-5-8-45)75-17-13-54-52(63)74-37-36-73-35-34-72-33-32-71-31-30-70-29-28-69-27-26-68-25-24-67-23-22-66-21-20-65-19-18-64-16-12-49(59)60/h3-5,7-8,10-11,38-39,46,55H,2,6,9,12-37,40-41H2,1H3,(H2,53,56)(H,54,63)(H,59,60)/t46-/m1/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1061.24 g/mol, XLogP of 3.72, 43 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 171058392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).