(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate

C89H163N11O37 — CID 90807655

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate
SMILESC=C(CCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)NC(=O)CCC(=O)On1c(O)ccc1O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C89H163N11O37/c1-76(97(26-32-122-50-56-134-68-62-128-44-38-116-5)73-81(105)90-20-8-11-77(101)93-23-29-119-47-53-131-65-59-125-41-35-113-2)18-19-89(96-80(104)14-17-88(112)137-100-84(108)15-16-85(100)109,71-86(110)98(27-33-123-51-57-135-69-63-129-45-39-117-6)74-82(106)91-21-9-12-78(102)94-24-30-120-48-54-132-66-60-126-42-36-114-3)72-87(111)99(28-34-124-52-58-136-70-64-130-46-40-118-7)75-83(107)92-22-10-13-79(103)95-25-31-121-49-55-133-67-61-127-43-37-115-4/h15-16,108-109H,1,8-14,17-75H2,2-7H3,(H,90,105)(H,91,106)(H,92,107)(H,93,101)(H,94,102)(H,95,103)(H,96,104)
InChIKeyIQVZPAZLJZBDJR-UHFFFAOYSA-N
MW1979.32 g/mol
LogP-2.26
Rot. Bonds103

About (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate (PubChem CID 90807655) has the molecular formula C89H163N11O37 and a molecular weight of 1979.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate
PubChem CID90807655
Molecular FormulaC89H163N11O37
Molecular Weight1979.32 g/mol
Exact Mass1978.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate
SMILESC=C(CCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)NC(=O)CCC(=O)On1c(O)ccc1O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C89H163N11O37/c1-76(97(26-32-122-50-56-134-68-62-128-44-38-116-5)73-81(105)90-20-8-11-77(101)93-23-29-119-47-53-131-65-59-125-41-35-113-2)18-19-89(96-80(104)14-17-88(112)137-100-84(108)15-16-85(100)109,71-86(110)98(27-33-123-51-57-135-69-63-129-45-39-117-6)74-82(106)91-21-9-12-78(102)94-24-30-120-48-54-132-66-60-126-42-36-114-3)72-87(111)99(28-34-124-52-58-136-70-64-130-46-40-118-7)75-83(107)92-22-10-13-79(103)95-25-31-121-49-55-133-67-61-127-43-37-115-4/h15-16,108-109H,1,8-14,17-75H2,2-7H3,(H,90,105)(H,91,106)(H,92,107)(H,93,101)(H,94,102)(H,95,103)(H,96,104)
InChIKeyIQVZPAZLJZBDJR-UHFFFAOYSA-N
XLogP-2.26
TPSA540.77 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds103
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001979.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate (CID 90807655) is (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate is C=C(CCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC)NC(=O)CCC(=O)On1c(O)ccc1O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate?
The InChIKey is IQVZPAZLJZBDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H163N11O37/c1-76(97(26-32-122-50-56-134-68-62-128-44-38-116-5)73-81(105)90-20-8-11-77(101)93-23-29-119-47-53-131-65-59-125-41-35-113-2)18-19-89(96-80(104)14-17-88(112)137-100-84(108)15-16-85(100)109,71-86(110)98(27-33-123-51-57-135-69-63-129-45-39-117-6)74-82(106)91-21-9-12-78(102)94-24-30-120-48-54-132-66-60-126-42-36-114-3)72-87(111)99(28-34-124-52-58-136-70-64-130-46-40-118-7)75-83(107)92-22-10-13-79(103)95-25-31-121-49-55-133-67-61-127-43-37-115-4/h15-16,108-109H,1,8-14,17-75H2,2-7H3,(H,90,105)(H,91,106)(H,92,107)(H,93,101)(H,94,102)(H,95,103)(H,96,104).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate has a molecular weight of 1979.32 g/mol, XLogP of -2.26, 103 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[1,6-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-oxohept-6-en-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 90807655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).