3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C42H67F3N4O16 — CID 171054344

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN(OCCOC(F)(F)F)C(=O)C1=Cc2ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc2N=C(N)C1
InChIInChI=1S/C42H67F3N4O16/c1-2-7-49(65-29-28-64-42(43,44)45)41(53)36-31-35-4-3-34(30-37(35)48-38(46)32-36)33-47-39(50)5-8-54-10-12-56-14-16-58-18-20-60-22-24-62-26-27-63-25-23-61-21-19-59-17-15-57-13-11-55-9-6-40(51)52/h3-4,30-31H,2,5-29,32-33H2,1H3,(H2,46,48)(H,47,50)(H,51,52)
InChIKeyLYNGFYHJLMKXIR-UHFFFAOYSA-N
MW941.00 g/mol
LogP2.82
Rot. Bonds42

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 171054344) has the molecular formula C42H67F3N4O16 and a molecular weight of 941.00 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID171054344
Molecular FormulaC42H67F3N4O16
Molecular Weight941.00 g/mol
Exact Mass940.45
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN(OCCOC(F)(F)F)C(=O)C1=Cc2ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc2N=C(N)C1
InChIInChI=1S/C42H67F3N4O16/c1-2-7-49(65-29-28-64-42(43,44)45)41(53)36-31-35-4-3-34(30-37(35)48-38(46)32-36)33-47-39(50)5-8-54-10-12-56-14-16-58-18-20-60-22-24-62-26-27-63-25-23-61-21-19-59-17-15-57-13-11-55-9-6-40(51)52/h3-4,30-31H,2,5-29,32-33H2,1H3,(H2,46,48)(H,47,50)(H,51,52)
InChIKeyLYNGFYHJLMKXIR-UHFFFAOYSA-N
XLogP2.82
TPSA235.85 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.00
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]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-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 171054344) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]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-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]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-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCN(OCCOC(F)(F)F)C(=O)C1=Cc2ccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc2N=C(N)C1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LYNGFYHJLMKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67F3N4O16/c1-2-7-49(65-29-28-64-42(43,44)45)41(53)36-31-35-4-3-34(30-37(35)48-38(46)32-36)33-47-39(50)5-8-54-10-12-56-14-16-58-18-20-60-22-24-62-26-27-63-25-23-61-21-19-59-17-15-57-13-11-55-9-6-40(51)52/h3-4,30-31H,2,5-29,32-33H2,1H3,(H2,46,48)(H,47,50)(H,51,52).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 941.00 g/mol, XLogP of 2.82, 42 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-4-[propyl-[2-(trifluoromethoxy)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 171054344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).