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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)pentanamide
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ChemBase ID:
141713
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Molecular Formular:
C30H58N4O11S
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Molecular Mass:
682.86672
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Monoisotopic Mass:
682.3822797
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SMILES and InChIs
SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)N2
Canonical SMILES:
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C30H58N4O11S/c31-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-24-22-44-20-18-42-16-14-40-12-10-38-8-6-32-28(35)4-2-1-3-27-29-26(25-46-27)33-30(36)34-29/h26-27,29H,1-25,31H2,(H,32,35)(H2,33,34,36)/t26-,27-,29-/m0/s1
InChIKey:
UHIKHSATVJGWOI-YCVJPRETSA-N
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Cite this record
CBID:141713 http://www.chembase.cn/molecule-141713.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-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)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-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)pentanamide
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Synonyms
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Biotin-PEG amine (n = 8)
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O-(2-Aminoethyl)-O′-[2-(biotinylamino)ethyl]octaethylene glycol
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生物素-PEG 胺(聚合度为 8)
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O-(2-氨基乙基)-O′-[2-(生物素基氨基)乙基]八聚乙二醇
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.490774
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H Acceptors
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12
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H Donor
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4
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LogD (pH = 5.5)
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-4.4667106
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LogD (pH = 7.4)
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-3.4910176
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Log P
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-1.4836063
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Molar Refractivity
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174.1111 cm3
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Polarizability
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69.08595 Å3
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Polar Surface Area
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179.32 Å2
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Rotatable Bonds
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34
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent