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102910-27-0 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoate

ChemBase ID: 162548
Molecular Formular: C31H50N6O9S
Molecular Mass: 682.8285
Monoisotopic Mass: 682.33599821
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C31H50N6O9S/c1-31(2,3)45-30(44)35-20(28(42)46-37-25(40)15-16-26(37)41)11-8-10-18-33-23(38)13-5-4-9-17-32-24(39)14-7-6-12-22-27-21(19-47-22)34-29(43)36-27/h20-22,27H,4-19H2,1-3H3,(H,32,39)(H,33,38)(H,35,44)(H2,34,36,43)/t20-,21-,22-,27-/m0/s1
InChIKey:
FIYZGAUPFFOJCA-LFYAFONDSA-N

Cite this record

CBID:162548 http://www.chembase.cn/molecule-162548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(tert-butoxycarbonyl)amino]hexanoate
Synonyms
[3aS-[3aα,4β(R*),6aα]]-1-[[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl]-5-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]amino]pentyl]-carbamic acid 1,1-Dimethylethyl Ester
N2-t-Boc-N6-(biotinamido-6-N-caproylamido)lysine N-Hydroxysuccinimide Ester
CAS Number
102910-27-0
PubChem SID
162256683
PubChem CID
71314153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B642770 external link Add to cart
PubChem 71314153 external link
Data Source Data ID Price
TRC
B642770 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.00993  H Acceptors
H Donor LogD (pH = 5.5) 0.8222115 
LogD (pH = 7.4) 0.82221377  Log P 0.8222148 
Molar Refractivity 171.5472 cm3 Polarizability 67.63435 Å3
Polar Surface Area 201.34 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B642770 external link
A biotinylated derivatives of angiotensin II receptor.

REFERENCES

REFERENCES

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  • • Finn, F. M., et al.: Yale J. Biol. Med., 58, 597 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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