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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
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ChemBase ID:
162105
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Molecular Formular:
C18H32BrN3O5S
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Molecular Mass:
482.43278
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Monoisotopic Mass:
481.12460414
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SMILES and InChIs
SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCBr
Canonical SMILES:
BrCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C18H32BrN3O5S/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17/h14-15,17H,1-13H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
InChIKey:
BBAOPWJWXDYKOL-ZOBUZTSGSA-N
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Cite this record
CBID:162105 http://www.chembase.cn/molecule-162105.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
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Synonyms
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(3aS,4S,6aR)-N-[2-[2-[2-(2-Bromoethoxy)ethoxy]ethoxy]ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
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1-Biotinylamino-3,6,9-trioxaundecane-11-bromide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.490736
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.44521502
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LogD (pH = 7.4)
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0.44521537
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Log P
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0.44521567
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Molar Refractivity
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112.2271 cm3
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Polarizability
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44.00374 Å3
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Polar Surface Area
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97.92 Å2
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Rotatable Bonds
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16
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent