N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide

C78H106F3N19O22 — CID 88984654

IUPACN-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
SMILESNc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)NC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1
InChIInChI=1S/C78H106F3N19O22/c79-78(80,81)73(104)100-77(49-117-19-13-61(101)85-16-22-105-25-28-108-31-34-111-37-40-114-43-55-1-7-58(8-2-55)46-120-70-64-67(91-52-88-64)94-74(82)97-70,50-118-20-14-62(102)86-17-23-106-26-29-109-32-35-112-38-41-115-44-56-3-9-59(10-4-56)47-121-71-65-68(92-53-89-65)95-75(83)98-71)51-119-21-15-63(103)87-18-24-107-27-30-110-33-36-113-39-42-116-45-57-5-11-60(12-6-57)48-122-72-66-69(93-54-90-66)96-76(84)99-72/h1-12,52-54H,13-51H2,(H,85,101)(H,86,102)(H,87,103)(H,100,104)(H3,82,88,91,94,97)(H3,83,89,92,95,98)(H3,84,90,93,96,99)
InChIKeyADNNBKPRFBSNLH-UHFFFAOYSA-N
MW1718.81 g/mol
LogP3.25
Rot. Bonds67

About N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide

N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide (PubChem CID 88984654) has the molecular formula C78H106F3N19O22 and a molecular weight of 1718.81 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
PubChem CID88984654
Molecular FormulaC78H106F3N19O22
Molecular Weight1718.81 g/mol
Exact Mass1717.77
IUPAC NameN-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
SMILESNc1nc(OCc2ccc(COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)(COCCC(=O)NCCOCCOCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)NC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1
InChIInChI=1S/C78H106F3N19O22/c79-78(80,81)73(104)100-77(49-117-19-13-61(101)85-16-22-105-25-28-108-31-34-111-37-40-114-43-55-1-7-58(8-2-55)46-120-70-64-67(91-52-88-64)94-74(82)97-70,50-118-20-14-62(102)86-17-23-106-26-29-109-32-35-112-38-41-115-44-56-3-9-59(10-4-56)47-121-71-65-68(92-53-89-65)95-75(83)98-71)51-119-21-15-63(103)87-18-24-107-27-30-110-33-36-113-39-42-116-45-57-5-11-60(12-6-57)48-122-72-66-69(93-54-90-66)96-76(84)99-72/h1-12,52-54H,13-51H2,(H,85,101)(H,86,102)(H,87,103)(H,100,104)(H3,82,88,91,94,97)(H3,83,89,92,95,98)(H3,84,90,93,96,99)
InChIKeyADNNBKPRFBSNLH-UHFFFAOYSA-N
XLogP3.25
TPSA523.98 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds67
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.81
LogP ≤ 53.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?
The IUPAC name of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide (CID 88984654) is N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?
The canonical SMILES for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide 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)C(F)(F)F)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?
The InChIKey is ADNNBKPRFBSNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H106F3N19O22/c79-78(80,81)73(104)100-77(49-117-19-13-61(101)85-16-22-105-25-28-108-31-34-111-37-40-114-43-55-1-7-58(8-2-55)46-120-70-64-67(91-52-88-64)94-74(82)97-70,50-118-20-14-62(102)86-17-23-106-26-29-109-32-35-112-38-41-115-44-56-3-9-59(10-4-56)47-121-71-65-68(92-53-89-65)95-75(83)98-71)51-119-21-15-63(103)87-18-24-107-27-30-110-33-36-113-39-42-116-45-57-5-11-60(12-6-57)48-122-72-66-69(93-54-90-66)96-76(84)99-72/h1-12,52-54H,13-51H2,(H,85,101)(H,86,102)(H,87,103)(H,100,104)(H3,82,88,91,94,97)(H3,83,89,92,95,98)(H3,84,90,93,96,99).
What are the key properties of N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide?
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide has a molecular weight of 1718.81 g/mol, XLogP of 3.25, 67 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[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]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide is sourced from PubChem (CID 88984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).