N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C91H155N9O35 — CID 58107590

IUPACN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C91H155N9O35/c1-108-31-33-114-43-45-118-41-37-112-29-21-93-82(103)19-27-133-75-91(99-84(105)8-4-3-5-23-100-85(106)15-16-86(100)107,76-134-28-20-83(104)94-22-30-113-38-42-119-49-52-123-57-60-127-62-61-124-54-53-120-46-44-115-34-32-109-2)74-132-26-18-80(101)7-6-24-110-35-39-116-47-50-121-55-58-125-63-65-128-67-69-130-71-72-131-70-68-129-66-64-126-59-56-122-51-48-117-40-36-111-25-17-81(102)14-13-78-9-11-79(12-10-78)73-135-89-87-88(96-77-95-87)97-90(92)98-89/h9-12,15-16,77H,3-8,13-14,17-76H2,1-2H3,(H,93,103)(H,94,104)(H,99,105)(H3,92,95,96,97,98)
InChIKeyOUYBNUMXRMTOQM-UHFFFAOYSA-N
MW1935.27 g/mol
LogP2.21
Rot. Bonds104

About N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 58107590) has the molecular formula C91H155N9O35 and a molecular weight of 1935.27 g/mol. Its IUPAC name is N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID58107590
Molecular FormulaC91H155N9O35
Molecular Weight1935.27 g/mol
Exact Mass1934.06
IUPAC NameN-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C91H155N9O35/c1-108-31-33-114-43-45-118-41-37-112-29-21-93-82(103)19-27-133-75-91(99-84(105)8-4-3-5-23-100-85(106)15-16-86(100)107,76-134-28-20-83(104)94-22-30-113-38-42-119-49-52-123-57-60-127-62-61-124-54-53-120-46-44-115-34-32-109-2)74-132-26-18-80(101)7-6-24-110-35-39-116-47-50-121-55-58-125-63-65-128-67-69-130-71-72-131-70-68-129-66-64-126-59-56-122-51-48-117-40-36-111-25-17-81(102)14-13-78-9-11-79(12-10-78)73-135-89-87-88(96-77-95-87)97-90(92)98-89/h9-12,15-16,77H,3-8,13-14,17-76H2,1-2H3,(H,93,103)(H,94,104)(H,99,105)(H3,92,95,96,97,98)
InChIKeyOUYBNUMXRMTOQM-UHFFFAOYSA-N
XLogP2.21
TPSA497.74 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds104
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001935.27
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 58107590) is N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is OUYBNUMXRMTOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H155N9O35/c1-108-31-33-114-43-45-118-41-37-112-29-21-93-82(103)19-27-133-75-91(99-84(105)8-4-3-5-23-100-85(106)15-16-86(100)107,76-134-28-20-83(104)94-22-30-113-38-42-119-49-52-123-57-60-127-62-61-124-54-53-120-46-44-115-34-32-109-2)74-132-26-18-80(101)7-6-24-110-35-39-116-47-50-121-55-58-125-63-65-128-67-69-130-71-72-131-70-68-129-66-64-126-59-56-122-51-48-117-40-36-111-25-17-81(102)14-13-78-9-11-79(12-10-78)73-135-89-87-88(96-77-95-87)97-90(92)98-89/h9-12,15-16,77H,3-8,13-14,17-76H2,1-2H3,(H,93,103)(H,94,104)(H,99,105)(H3,92,95,96,97,98).
What are the key properties of N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1935.27 g/mol, XLogP of 2.21, 104 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 58107590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).