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

C86H118N20O24 — CID 88984709

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

N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 88984709) has the molecular formula C86H118N20O24 and a molecular weight of 1816.01 g/mol. Its IUPAC name is N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 88984709
• Molecular Formula: C86H118N20O24
• Molecular Weight: 1816.01 g/mol
• Exact Mass: 1814.86
• IUPAC Name: N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: Nc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)c2[nH]cnc2n1
• InChI: InChI=1S/C86H118N20O24/c87-83-99-77-74(93-59-96-77)80(102-83)128-53-65-11-5-62(6-12-65)50-122-47-44-119-41-38-116-35-32-113-29-22-90-68(107)19-26-125-56-86(105-71(110)4-2-1-3-25-106-72(111)17-18-73(106)112,57-126-27-20-69(108)91-23-30-114-33-36-117-39-42-120-45-48-123-51-63-7-13-66(14-8-63)54-129-81-75-78(97-60-94-75)100-84(88)103-81)58-127-28-21-70(109)92-24-31-115-34-37-118-40-43-121-46-49-124-52-64-9-15-67(16-10-64)55-130-82-76-79(98-61-95-76)101-85(89)104-82/h5-18,59-61H,1-4,19-58H2,(H,90,107)(H,91,108)(H,92,109)(H,105,110)(H3,87,93,96,99,102)(H3,88,94,97,100,103)(H3,89,95,98,101,104)
• InChIKey: KLIATVUASGFDAB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 561.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 73
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.01
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 88984709) is N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is Nc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)c2[nH]cnc2n1.

What is the InChIKey of N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is KLIATVUASGFDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H118N20O24/c87-83-99-77-74(93-59-96-77)80(102-83)128-53-65-11-5-62(6-12-65)50-122-47-44-119-41-38-116-35-32-113-29-22-90-68(107)19-26-125-56-86(105-71(110)4-2-1-3-25-106-72(111)17-18-73(106)112,57-126-27-20-69(108)91-23-30-114-33-36-117-39-42-120-45-48-123-51-63-7-13-66(14-8-63)54-129-81-75-78(97-60-94-75)100-84(88)103-81)58-127-28-21-70(109)92-24-31-115-34-37-118-40-43-121-46-49-124-52-64-9-15-67(16-10-64)55-130-82-76-79(98-61-95-76)101-85(89)104-82/h5-18,59-61H,1-4,19-58H2,(H,90,107)(H,91,108)(H,92,109)(H,105,110)(H3,87,93,96,99,102)(H3,88,94,97,100,103)(H3,89,95,98,101,104).

What are the key properties of N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1816.01 g/mol, XLogP of 3.18, 73 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 88984709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).