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

C42H73N7O14 — CID 171058388

IUPAC2-amino-4-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]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C42H73N7O14/c1-4-10-49(41(51)37-32-35-5-6-36(40(50)48(2)3)33-38(35)47-39(44)34-37)63-13-9-46-42(52)45-8-12-54-15-17-56-19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-18-55-16-14-53-11-7-43/h5-6,32-33H,4,7-31,34,43H2,1-3H3,(H2,44,47)(H2,45,46,52)
InChIKeyFYDHAUQXLIKVRN-UHFFFAOYSA-N
MW900.08 g/mol
LogP0.76
Rot. Bonds40

About 2-amino-4-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]-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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 171058388) has the molecular formula C42H73N7O14 and a molecular weight of 900.08 g/mol. Its IUPAC name is 2-amino-4-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]-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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID171058388
Molecular FormulaC42H73N7O14
Molecular Weight900.08 g/mol
Exact Mass899.52
IUPAC Name2-amino-4-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]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C42H73N7O14/c1-4-10-49(41(51)37-32-35-5-6-36(40(50)48(2)3)33-38(35)47-39(44)34-37)63-13-9-46-42(52)45-8-12-54-15-17-56-19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-18-55-16-14-53-11-7-43/h5-6,32-33H,4,7-31,34,43H2,1-3H3,(H2,44,47)(H2,45,46,52)
InChIKeyFYDHAUQXLIKVRN-UHFFFAOYSA-N
XLogP0.76
TPSA247.68 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 50.76
H-Bond Donors ≤ 54
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 2-amino-4-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]-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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 171058388) is 2-amino-4-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]-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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is FYDHAUQXLIKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N7O14/c1-4-10-49(41(51)37-32-35-5-6-36(40(50)48(2)3)33-38(35)47-39(44)34-37)63-13-9-46-42(52)45-8-12-54-15-17-56-19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-18-55-16-14-53-11-7-43/h5-6,32-33H,4,7-31,34,43H2,1-3H3,(H2,44,47)(H2,45,46,52).
What are the key properties of 2-amino-4-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]-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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 900.08 g/mol, XLogP of 0.76, 40 rotatable bonds, 4 hydrogen bond donors, and 17 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-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 171058388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).