4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide

C102H166N8O36S2 — CID 122390995

IUPAC4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide
SMILESCOCCOCCOCCOCCOc1cc(/C=C/c2cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1OCCOCCOCCOCCOC
InChIInChI=1S/C102H166N8O36S2/c1-117-23-29-123-35-41-129-47-53-135-59-65-141-87-71-80(16-18-82-74-92(146-70-64-140-58-52-134-46-40-128-34-28-122-6)84(76-90(82)144-68-62-138-56-50-132-44-38-126-32-26-120-4)100(114)106-22-20-104-96(112)14-10-8-12-94-98-86(78-148-94)108-102(116)110-98)88(142-66-60-136-54-48-130-42-36-124-30-24-118-2)72-79(87)15-17-81-73-91(145-69-63-139-57-51-133-45-39-127-33-27-121-5)83(75-89(81)143-67-61-137-55-49-131-43-37-125-31-25-119-3)99(113)105-21-19-103-95(111)13-9-7-11-93-97-85(77-147-93)107-101(115)109-97/h15-18,71-76,85-86,93-94,97-98H,7-14,19-70,77-78H2,1-6H3,(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H2,107,109,115)(H2,108,110,116)/b17-15+,18-16+
InChIKeyHKTBKFFQQAFFAN-YTEMWHBBSA-N
MW2144.60 g/mol
LogP5.62
Rot. Bonds100

About 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide

4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide (PubChem CID 122390995) has the molecular formula C102H166N8O36S2 and a molecular weight of 2144.60 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide
PubChem CID122390995
Molecular FormulaC102H166N8O36S2
Molecular Weight2144.60 g/mol
Exact Mass2143.08
IUPAC Name4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide
SMILESCOCCOCCOCCOCCOc1cc(/C=C/c2cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1OCCOCCOCCOCCOC
InChIInChI=1S/C102H166N8O36S2/c1-117-23-29-123-35-41-129-47-53-135-59-65-141-87-71-80(16-18-82-74-92(146-70-64-140-58-52-134-46-40-128-34-28-122-6)84(76-90(82)144-68-62-138-56-50-132-44-38-126-32-26-120-4)100(114)106-22-20-104-96(112)14-10-8-12-94-98-86(78-148-94)108-102(116)110-98)88(142-66-60-136-54-48-130-42-36-124-30-24-118-2)72-79(87)15-17-81-73-91(145-69-63-139-57-51-133-45-39-127-33-27-121-5)83(75-89(81)143-67-61-137-55-49-131-43-37-125-31-25-119-3)99(113)105-21-19-103-95(111)13-9-7-11-93-97-85(77-147-93)107-101(115)109-97/h15-18,71-76,85-86,93-94,97-98H,7-14,19-70,77-78H2,1-6H3,(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H2,107,109,115)(H2,108,110,116)/b17-15+,18-16+
InChIKeyHKTBKFFQQAFFAN-YTEMWHBBSA-N
XLogP5.62
TPSA475.56 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds100
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002144.60
LogP ≤ 55.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide with MolForge

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Related Compounds

N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 142452024
methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate
CID 170342340
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 170360280
11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
CID 162013124
4-hydroxy-3-methoxy-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 130404106

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide (CID 122390995) is 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide is COCCOCCOCCOCCOc1cc(/C=C/c2cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(C(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1OCCOCCOCCOCCOC.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide?
The InChIKey is HKTBKFFQQAFFAN-YTEMWHBBSA-N. The full InChI is InChI=1S/C102H166N8O36S2/c1-117-23-29-123-35-41-129-47-53-135-59-65-141-87-71-80(16-18-82-74-92(146-70-64-140-58-52-134-46-40-128-34-28-122-6)84(76-90(82)144-68-62-138-56-50-132-44-38-126-32-26-120-4)100(114)106-22-20-104-96(112)14-10-8-12-94-98-86(78-148-94)108-102(116)110-98)88(142-66-60-136-54-48-130-42-36-124-30-24-118-2)72-79(87)15-17-81-73-91(145-69-63-139-57-51-133-45-39-127-33-27-121-5)83(75-89(81)143-67-61-137-55-49-131-43-37-125-31-25-119-3)99(113)105-21-19-103-95(111)13-9-7-11-93-97-85(77-147-93)107-101(115)109-97/h15-18,71-76,85-86,93-94,97-98H,7-14,19-70,77-78H2,1-6H3,(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H2,107,109,115)(H2,108,110,116)/b17-15+,18-16+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide?
4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide has a molecular weight of 2144.60 g/mol, XLogP of 5.62, 100 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylcarbamoyl]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]benzamide is sourced from PubChem (CID 122390995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).