2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

C47H74N6O17 — CID 167207302

IUPAC2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C47H74N6O17/c1-4-10-53(47(58)40-34-38-5-6-39(46(57)51(2)3)35-41(38)50-42(48)36-40)70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-20-63-19-18-62-17-16-61-15-14-60-13-12-59-11-9-49-43(54)37-52-44(55)7-8-45(52)56/h5-8,34-35H,4,9-33,36-37H2,1-3H3,(H2,48,50)(H,49,54)
InChIKeyHHKBTTMEWOXUNP-UHFFFAOYSA-N
MW995.13 g/mol
LogP0.56
Rot. Bonds43

About 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 167207302) has the molecular formula C47H74N6O17 and a molecular weight of 995.13 g/mol. Its IUPAC name is 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID167207302
Molecular FormulaC47H74N6O17
Molecular Weight995.13 g/mol
Exact Mass994.51
IUPAC Name2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C47H74N6O17/c1-4-10-53(47(58)40-34-38-5-6-39(46(57)51(2)3)35-41(38)50-42(48)36-40)70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-20-63-19-18-62-17-16-61-15-14-60-13-12-59-11-9-49-43(54)37-52-44(55)7-8-45(52)56/h5-8,34-35H,4,9-33,36-37H2,1-3H3,(H2,48,50)(H,49,54)
InChIKeyHHKBTTMEWOXUNP-UHFFFAOYSA-N
XLogP0.56
TPSA256.24 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 167207302) is 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is HHKBTTMEWOXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N6O17/c1-4-10-53(47(58)40-34-38-5-6-39(46(57)51(2)3)35-41(38)50-42(48)36-40)70-33-32-69-31-30-68-29-28-67-27-26-66-25-24-65-23-22-64-21-20-63-19-18-62-17-16-61-15-14-60-13-12-59-11-9-49-43(54)37-52-44(55)7-8-45(52)56/h5-8,34-35H,4,9-33,36-37H2,1-3H3,(H2,48,50)(H,49,54).
What are the key properties of 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 995.13 g/mol, XLogP of 0.56, 43 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-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]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 167207302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).