4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide

C84H121N19O22 — CID 58107609

IUPAC4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
SMILESNCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C84H121N19O22/c85-22-28-109-33-38-114-41-36-112-31-26-92-83(107)103-84(19-15-68(104)2-1-27-108-32-37-113-42-45-117-48-51-121-55-63-5-11-66(12-6-63)58-124-78-73-75(95-60-93-73)98-81(87)101-78,20-16-70(105)89-24-29-110-34-39-115-43-46-118-49-52-120-54-62-3-9-65(10-4-62)57-123-77-72-69(18-23-91-72)97-80(86)100-77)21-17-71(106)90-25-30-111-35-40-116-44-47-119-50-53-122-56-64-7-13-67(14-8-64)59-125-79-74-76(96-61-94-74)99-82(88)102-79/h3-14,23,60-61H,1-2,15-22,24-59,85H2,(H,89,105)(H,90,106)(H2,86,97,100)(H2,92,103,107)(H3,87,93,95,98,101)(H3,88,94,96,99,102)
InChIKeyWDYKQAOPXFMHMH-UHFFFAOYSA-N
MW1749.00 g/mol
LogP4.62
Rot. Bonds73

About 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide

4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide (PubChem CID 58107609) has the molecular formula C84H121N19O22 and a molecular weight of 1749.00 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide.

Molecular Properties

Compound Name4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
PubChem CID58107609
Molecular FormulaC84H121N19O22
Molecular Weight1749.00 g/mol
Exact Mass1747.89
IUPAC Name4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide
SMILESNCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)cc1)CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C84H121N19O22/c85-22-28-109-33-38-114-41-36-112-31-26-92-83(107)103-84(19-15-68(104)2-1-27-108-32-37-113-42-45-117-48-51-121-55-63-5-11-66(12-6-63)58-124-78-73-75(95-60-93-73)98-81(87)101-78,20-16-70(105)89-24-29-110-34-39-115-43-46-118-49-52-120-54-62-3-9-65(10-4-62)57-123-77-72-69(18-23-91-72)97-80(86)100-77)21-17-71(106)90-25-30-111-35-40-116-44-47-119-50-53-122-56-64-7-13-67(14-8-64)59-125-79-74-76(96-61-94-74)99-82(88)102-79/h3-14,23,60-61H,1-2,15-22,24-59,85H2,(H,89,105)(H,90,106)(H2,86,97,100)(H2,92,103,107)(H3,87,93,95,98,101)(H3,88,94,96,99,102)
InChIKeyWDYKQAOPXFMHMH-UHFFFAOYSA-N
XLogP4.62
TPSA533.68 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds73
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.00
LogP ≤ 54.62
H-Bond Donors ≤ 510
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-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide?
The IUPAC name of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide (CID 58107609) is 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide.
What is the SMILES notation for 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide?
The canonical SMILES for 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide is NCCOCCOCCOCCNC(=O)NC(CCC(=O)CCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)(CCC(=O)NCCOCCOCCOCCOCc1ccc(COc2nc(N)nc3c2N=CC3)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-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide?
The InChIKey is WDYKQAOPXFMHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H121N19O22/c85-22-28-109-33-38-114-41-36-112-31-26-92-83(107)103-84(19-15-68(104)2-1-27-108-32-37-113-42-45-117-48-51-121-55-63-5-11-66(12-6-63)58-124-78-73-75(95-60-93-73)98-81(87)101-78,20-16-70(105)89-24-29-110-34-39-115-43-46-118-49-52-120-54-62-3-9-65(10-4-62)57-123-77-72-69(18-23-91-72)97-80(86)100-77)21-17-71(106)90-25-30-111-35-40-116-44-47-119-50-53-122-56-64-7-13-67(14-8-64)59-125-79-74-76(96-61-94-74)99-82(88)102-79/h3-14,23,60-61H,1-2,15-22,24-59,85H2,(H,89,105)(H,90,106)(H2,86,97,100)(H2,92,103,107)(H3,87,93,95,98,101)(H3,88,94,96,99,102).
What are the key properties of 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide?
4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide has a molecular weight of 1749.00 g/mol, XLogP of 4.62, 73 rotatable bonds, 10 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-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]heptanediamide is sourced from PubChem (CID 58107609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).