3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride

C42H79ClN4O18S — CID 146013963

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@H]12)CCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C42H78N4O18S.ClH/c47-38(4-2-1-3-37-41-36(35-65-37)44-42(52)45-41)43-7-13-55-19-25-61-31-34-64-28-22-58-16-10-46(8-14-56-20-26-62-32-29-59-23-17-53-11-5-39(48)49)9-15-57-21-27-63-33-30-60-24-18-54-12-6-40(50)51;/h36-37,41H,1-35H2,(H,43,47)(H,48,49)(H,50,51)(H2,44,45,52);1H/t36-,37?,41+;/m1./s1
InChIKeyUPHBIHBKUOLKFH-CQPBDQGNSA-N
MW995.62 g/mol
LogP0.70
Rot. Bonds50

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride (PubChem CID 146013963) has the molecular formula C42H79ClN4O18S and a molecular weight of 995.62 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
PubChem CID146013963
Molecular FormulaC42H79ClN4O18S
Molecular Weight995.62 g/mol
Exact Mass994.48
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@H]12)CCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C42H78N4O18S.ClH/c47-38(4-2-1-3-37-41-36(35-65-37)44-42(52)45-41)43-7-13-55-19-25-61-31-34-64-28-22-58-16-10-46(8-14-56-20-26-62-32-29-59-23-17-53-11-5-39(48)49)9-15-57-21-27-63-33-30-60-24-18-54-12-6-40(50)51;/h36-37,41H,1-35H2,(H,43,47)(H,48,49)(H,50,51)(H2,44,45,52);1H/t36-,37?,41+;/m1./s1
InChIKeyUPHBIHBKUOLKFH-CQPBDQGNSA-N
XLogP0.70
TPSA258.83 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.62
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[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]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167994328
3-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75412423
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]propanoic acid
CID 51340869
3-[2-[2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 122452500
3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170900823
3-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 99960666
3-[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]propanoic acid
CID 17040189
3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]propanoic acid
CID 140927334
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]propanoic acid
CID 175919550
2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid
CID 155015164
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride (CID 146013963) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride is Cl.O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@H]12)CCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The InChIKey is UPHBIHBKUOLKFH-CQPBDQGNSA-N. The full InChI is InChI=1S/C42H78N4O18S.ClH/c47-38(4-2-1-3-37-41-36(35-65-37)44-42(52)45-41)43-7-13-55-19-25-61-31-34-64-28-22-58-16-10-46(8-14-56-20-26-62-32-29-59-23-17-53-11-5-39(48)49)9-15-57-21-27-63-33-30-60-24-18-54-12-6-40(50)51;/h36-37,41H,1-35H2,(H,43,47)(H,48,49)(H,50,51)(H2,44,45,52);1H/t36-,37?,41+;/m1./s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride has a molecular weight of 995.62 g/mol, XLogP of 0.70, 50 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 146013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).