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72040-63-2 | 2,5-Dioxopyrrolidin-1-yl 6-(5-((3aS,4S,6aR);-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl);pentanamido);hexanoate
CAS No: 72040-63-2 Catalog No: AG005NUV MDL No:MFCD00065502
Product Description
Catalog Number:
AG005NUV
Chemical Name:
2,5-Dioxopyrrolidin-1-yl 6-(5-((3aS,4S,6aR);-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl);pentanamido);hexanoate
CAS Number:
72040-63-2
Molecular Formula:
C20H30N4O6S
Molecular Weight:
454.5404
MDL Number:
MFCD00065502
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
InChI:
InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1
InChI Key:
UVGHPGOONBRLCX-NJSLBKSFSA-N
SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCC(=O)ON1C(=O)CCC1=O
EC Number:
615-709-6
Properties
Complexity:
702
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
454.189g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
454.542g/mol
Monoisotopic Mass:
454.189g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| Microfluidic chip with electrochemiluminescence detection using 2-(2-aminoethyl)-1-methylpyrrolidine labeling. | Journal of chromatography. A 20051014 |
| Synthesis and biodistribution of 211At-labeled, biotinylated, and charge-modified poly-L-lysine: evaluation for use as an effector molecule in pretargeted intraperitoneal tumor therapy. | Bioconjugate chemistry 20020101 |
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