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1192364-56-9 molecular structure
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(2S)-2-[(2S,5S,8S,11S)-4,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-7-[(1S)-1-{[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl}ethyl]-1,4,7,10-tetraazacyclododecan-1-yl]propanoic acid

ChemBase ID: 174848
Molecular Formular: C31H52N6O7S2
Molecular Mass: 684.91058
Monoisotopic Mass: 684.33389003
SMILES and InChIs

SMILES:
N1(C[C@@H](N(C[C@@H](N(C[C@@H](N(C[C@@H]1C)[C@H](C(=O)NCCSSc1ccccn1)C)C)[C@@H](C)C(=O)O)C)[C@@H](C)C(=O)O)C)[C@@H](C)C(=O)O
Canonical SMILES:
C[C@H]1CN([C@@H](C)CN([C@H](CN([C@H](CN1[C@H](C(=O)NCCSSc1ccccn1)C)C)[C@H](C(=O)O)C)C)[C@H](C(=O)O)C)[C@H](C(=O)O)C
InChI:
InChI=1S/C31H52N6O7S2/c1-19-16-35(24(6)29(39)40)21(3)18-37(26(8)31(43)44)22(4)17-36(25(7)30(41)42)20(2)15-34(19)23(5)28(38)33-13-14-45-46-27-11-9-10-12-32-27/h9-12,19-26H,13-18H2,1-8H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44)/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1
InChIKey:
BVEXZTXAUQXVNC-CAQMSIDYSA-N

Cite this record

CBID:174848 http://www.chembase.cn/molecule-174848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S,5S,8S,11S)-4,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-7-[(1S)-1-{[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl}ethyl]-1,4,7,10-tetraazacyclododecan-1-yl]propanoic acid
IUPAC Traditional name
(2S)-2-[(2S,5S,8S,11S)-4,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-7-[(1S)-1-{[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl}ethyl]-1,4,7,10-tetraazacyclododecan-1-yl]propanoic acid
Synonyms
(α1S,α4S,α7S,2S,5S,8S,11S)-α1,α4,α7,2,5,8,11-Heptamethyl-10-[(1S)-1-methyl-2-oxo-2-[[2-(2-pyridinyldithio)ethyl]amino]ethyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid
(S)-M8-SPy
CAS Number
1192364-56-9
PubChem SID
164230758
PubChem CID
71750862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M755300 external link Add to cart
PubChem 71750862 external link
Data Source Data ID Price
TRC
M755300 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.14648  H Acceptors 12 
H Donor LogD (pH = 5.5) -3.5192215 
LogD (pH = 7.4) -5.2270336  Log P -2.6133168 
Molar Refractivity 179.8584 cm3 Polarizability 71.65329 Å3
Polar Surface Area 166.85 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M755300 external link
A new lanthanide chelating tag (M8) for paramagnetic labeling of biomols. is presented, which is based on an eight-fold, stereoselectively methyl-substituted DOTA that can be covalently linked to the host molecule by a single disulfide bond. The steric ov

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ebright, Y., et al.: Biochemistry, 31, 10664 (1992)
  • • Gaponenko, V., et al.: Biochemistry, 2000, 39, 15217 (1992)
  • • Su, X., et al.: ChemBioChem., 7, 1599 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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