4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide

C82H119N21O22 — CID 88984679

IUPAC4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILESNCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C82H119N21O22/c83-19-24-108-29-34-113-38-33-112-28-23-90-81(107)103-82(16-13-66(104)87-20-25-109-30-35-114-39-42-117-45-48-120-51-60-1-7-63(8-2-60)54-123-75-69-72(94-57-91-69)97-78(84)100-75,17-14-67(105)88-21-26-110-31-36-115-40-43-118-46-49-121-52-61-3-9-64(10-4-61)55-124-76-70-73(95-58-92-70)98-79(85)101-76)18-15-68(106)89-22-27-111-32-37-116-41-44-119-47-50-122-53-62-5-11-65(12-6-62)56-125-77-71-74(96-59-93-71)99-80(86)102-77/h1-12,57-59H,13-56,83H2,(H,87,104)(H,88,105)(H,89,106)(H2,90,103,107)(H3,84,91,94,97,100)(H3,85,92,95,98,101)(H3,86,93,96,99,102)
InChIKeyJQUDZFOBLOMVEV-UHFFFAOYSA-N
MW1750.98 g/mol
LogP3.00
Rot. Bonds72

About 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide

4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (PubChem CID 88984679) has the molecular formula C82H119N21O22 and a molecular weight of 1750.98 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

Molecular Properties

Compound Name4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
PubChem CID88984679
Molecular FormulaC82H119N21O22
Molecular Weight1750.98 g/mol
Exact Mass1749.88
IUPAC Name4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILESNCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C82H119N21O22/c83-19-24-108-29-34-113-38-33-112-28-23-90-81(107)103-82(16-13-66(104)87-20-25-109-30-35-114-39-42-117-45-48-120-51-60-1-7-63(8-2-60)54-123-75-69-72(94-57-91-69)97-78(84)100-75,17-14-67(105)88-21-26-110-31-36-115-40-43-118-46-49-121-52-61-3-9-64(10-4-61)55-124-76-70-73(95-58-92-70)98-79(85)101-76)18-15-68(106)89-22-27-111-32-37-116-41-44-119-47-50-122-53-62-5-11-65(12-6-62)56-125-77-71-74(96-59-93-71)99-80(86)102-77/h1-12,57-59H,13-56,83H2,(H,87,104)(H,88,105)(H,89,106)(H2,90,103,107)(H3,84,91,94,97,100)(H3,85,92,95,98,101)(H3,86,93,96,99,102)
InChIKeyJQUDZFOBLOMVEV-UHFFFAOYSA-N
XLogP3.00
TPSA562.03 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds72
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.98
LogP ≤ 53.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The IUPAC name of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (CID 88984679) is 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.
What is the SMILES notation for 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The canonical SMILES for 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is NCCOCCOCCOCCNC(=O)NC(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The InChIKey is JQUDZFOBLOMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H119N21O22/c83-19-24-108-29-34-113-38-33-112-28-23-90-81(107)103-82(16-13-66(104)87-20-25-109-30-35-114-39-42-117-45-48-120-51-60-1-7-63(8-2-60)54-123-75-69-72(94-57-91-69)97-78(84)100-75,17-14-67(105)88-21-26-110-31-36-115-40-43-118-46-49-121-52-61-3-9-64(10-4-61)55-124-76-70-73(95-58-92-70)98-79(85)101-76)18-15-68(106)89-22-27-111-32-37-116-41-44-119-47-50-122-53-62-5-11-65(12-6-62)56-125-77-71-74(96-59-93-71)99-80(86)102-77/h1-12,57-59H,13-56,83H2,(H,87,104)(H,88,105)(H,89,106)(H2,90,103,107)(H3,84,91,94,97,100)(H3,85,92,95,98,101)(H3,86,93,96,99,102).
What are the key properties of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide has a molecular weight of 1750.98 g/mol, XLogP of 3.00, 72 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 88984679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).