2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

C39H68N6O13 — CID 171058695

IUPAC2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C39H68N6O13/c1-2-10-45(38(46)35-32-34-5-3-4-6-36(34)44-37(41)33-35)58-13-9-43-39(47)42-8-12-49-15-17-51-19-21-53-23-25-55-27-29-57-31-30-56-28-26-54-24-22-52-20-18-50-16-14-48-11-7-40/h3-6,32H,2,7-31,33,40H2,1H3,(H2,41,44)(H2,42,43,47)
InChIKeyNOBIPKWNBVZQOM-UHFFFAOYSA-N
MW829.00 g/mol
LogP1.06
Rot. Bonds39

About 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171058695) has the molecular formula C39H68N6O13 and a molecular weight of 829.00 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID171058695
Molecular FormulaC39H68N6O13
Molecular Weight829.00 g/mol
Exact Mass828.48
IUPAC Name2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C39H68N6O13/c1-2-10-45(38(46)35-32-34-5-3-4-6-36(34)44-37(41)33-35)58-13-9-43-39(47)42-8-12-49-15-17-51-19-21-53-23-25-55-27-29-57-31-30-56-28-26-54-24-22-52-20-18-50-16-14-48-11-7-40/h3-6,32H,2,7-31,33,40H2,1H3,(H2,41,44)(H2,42,43,47)
InChIKeyNOBIPKWNBVZQOM-UHFFFAOYSA-N
XLogP1.06
TPSA227.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171058695) is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)C1=Cc2ccccc2N=C(N)C1.
What is the InChIKey of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is NOBIPKWNBVZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N6O13/c1-2-10-45(38(46)35-32-34-5-3-4-6-36(34)44-37(41)33-35)58-13-9-43-39(47)42-8-12-49-15-17-51-19-21-53-23-25-55-27-29-57-31-30-56-28-26-54-24-22-52-20-18-50-16-14-48-11-7-40/h3-6,32H,2,7-31,33,40H2,1H3,(H2,41,44)(H2,42,43,47).
What are the key properties of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 829.00 g/mol, XLogP of 1.06, 39 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171058695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).