2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

C45H71N7O16 — CID 171058692

IUPAC2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C45H71N7O16/c1-2-12-52(44(56)38-34-37-5-3-4-6-39(37)50-40(46)35-38)68-15-11-49-45(57)48-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-32-66-30-28-64-26-24-62-22-20-60-18-16-58-13-9-47-41(53)36-51-42(54)7-8-43(51)55/h3-8,34H,2,9-33,35-36H2,1H3,(H2,46,50)(H,47,53)(H2,48,49,57)
InChIKeyCFILBZBAZBFLAJ-UHFFFAOYSA-N
MW966.10 g/mol
LogP0.14
Rot. Bonds42

About 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171058692) has the molecular formula C45H71N7O16 and a molecular weight of 966.10 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID171058692
Molecular FormulaC45H71N7O16
Molecular Weight966.10 g/mol
Exact Mass965.50
IUPAC Name2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C45H71N7O16/c1-2-12-52(44(56)38-34-37-5-3-4-6-39(37)50-40(46)35-38)68-15-11-49-45(57)48-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-32-66-30-28-64-26-24-62-22-20-60-18-16-58-13-9-47-41(53)36-51-42(54)7-8-43(51)55/h3-8,34H,2,9-33,35-36H2,1H3,(H2,46,50)(H,47,53)(H2,48,49,57)
InChIKeyCFILBZBAZBFLAJ-UHFFFAOYSA-N
XLogP0.14
TPSA267.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.10
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171058692) is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is CFILBZBAZBFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N7O16/c1-2-12-52(44(56)38-34-37-5-3-4-6-39(37)50-40(46)35-38)68-15-11-49-45(57)48-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-32-66-30-28-64-26-24-62-22-20-60-18-16-58-13-9-47-41(53)36-51-42(54)7-8-43(51)55/h3-8,34H,2,9-33,35-36H2,1H3,(H2,46,50)(H,47,53)(H2,48,49,57).
What are the key properties of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 966.10 g/mol, XLogP of 0.14, 42 rotatable bonds, 4 hydrogen bond donors, and 18 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-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171058692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).