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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

C88H129N21O23 — CID 88984639

IUPACN,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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCCCC(=O)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
InChIInChI=1S/C88H129N21O23/c1-2-3-4-5-71(110)92-24-29-115-34-39-120-43-38-119-33-28-96-87(114)109-88(21-18-72(111)93-25-30-116-35-40-121-44-47-124-50-53-127-56-65-6-12-68(13-7-65)59-130-81-75-78(100-62-97-75)103-84(89)106-81,22-19-73(112)94-26-31-117-36-41-122-45-48-125-51-54-128-57-66-8-14-69(15-9-66)60-131-82-76-79(101-63-98-76)104-85(90)107-82)23-20-74(113)95-27-32-118-37-42-123-46-49-126-52-55-129-58-67-10-16-70(17-11-67)61-132-83-77-80(102-64-99-77)105-86(91)108-83/h6-17,62-64H,2-5,18-61H2,1H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H2,96,109,114)(H3,89,97,100,103,106)(H3,90,98,101,104,107)(H3,91,99,102,105,108)
InChIKeyZURQPVFIXOFMCZ-UHFFFAOYSA-N
MW1849.12 g/mol
LogP4.74
Rot. Bonds77

About 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide

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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (PubChem CID 88984639) has the molecular formula C88H129N21O23 and a molecular weight of 1849.12 g/mol. Its IUPAC name is 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.

Molecular Properties

Compound NameN,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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
PubChem CID88984639
Molecular FormulaC88H129N21O23
Molecular Weight1849.12 g/mol
Exact Mass1847.96
IUPAC NameN,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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
SMILESCCCCCC(=O)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
InChIInChI=1S/C88H129N21O23/c1-2-3-4-5-71(110)92-24-29-115-34-39-120-43-38-119-33-28-96-87(114)109-88(21-18-72(111)93-25-30-116-35-40-121-44-47-124-50-53-127-56-65-6-12-68(13-7-65)59-130-81-75-78(100-62-97-75)103-84(89)106-81,22-19-73(112)94-26-31-117-36-41-122-45-48-125-51-54-128-57-66-8-14-69(15-9-66)60-131-82-76-79(101-63-98-76)104-85(90)107-82)23-20-74(113)95-27-32-118-37-42-123-46-49-126-52-55-129-58-67-10-16-70(17-11-67)61-132-83-77-80(102-64-99-77)105-86(91)108-83/h6-17,62-64H,2-5,18-61H2,1H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H2,96,109,114)(H3,89,97,100,103,106)(H3,90,98,101,104,107)(H3,91,99,102,105,108)
InChIKeyZURQPVFIXOFMCZ-UHFFFAOYSA-N
XLogP4.74
TPSA565.11 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds77
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.12
LogP ≤ 54.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The IUPAC name of 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide (CID 88984639) is 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide.
What is the SMILES notation for 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The canonical SMILES for 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is CCCCCC(=O)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 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
The InChIKey is ZURQPVFIXOFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H129N21O23/c1-2-3-4-5-71(110)92-24-29-115-34-39-120-43-38-119-33-28-96-87(114)109-88(21-18-72(111)93-25-30-116-35-40-121-44-47-124-50-53-127-56-65-6-12-68(13-7-65)59-130-81-75-78(100-62-97-75)103-84(89)106-81,22-19-73(112)94-26-31-117-36-41-122-45-48-125-51-54-128-57-66-8-14-69(15-9-66)60-131-82-76-79(101-63-98-76)104-85(90)107-82)23-20-74(113)95-27-32-118-37-42-123-46-49-126-52-55-129-58-67-10-16-70(17-11-67)61-132-83-77-80(102-64-99-77)105-86(91)108-83/h6-17,62-64H,2-5,18-61H2,1H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H2,96,109,114)(H3,89,97,100,103,106)(H3,90,98,101,104,107)(H3,91,99,102,105,108).
What are the key properties of 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide?
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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide has a molecular weight of 1849.12 g/mol, XLogP of 4.74, 77 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide is sourced from PubChem (CID 88984639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).