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133155-89-2 | Cyclo[(αS,2S)-α-amino-η-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-(2R)-2-piperidinecarbonyl]
CAS No: 133155-89-2 Catalog No: AG0014CS MDL No:
Product Description
Catalog Number:
AG0014CS
Chemical Name:
Cyclo[(αS,2S)-α-amino-η-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-(2R)-2-piperidinecarbonyl]
CAS Number:
133155-89-2
Molecular Formula:
C34H42N4O6
Molecular Weight:
602.7205
IUPAC Name:
(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
InChI:
InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1
InChI Key:
GXVXXETYXSPSOA-UFEOFEBPSA-N
SMILES:
O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](C(=O)N[C@H]1CCCCCC(=O)[C@@H]1CO1)CCCC2
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
602.31g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
602.732g/mol
Monoisotopic Mass:
602.31g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| [A new target of cancer therapy: advances in the study of histone deacetylase]. | Yao xue xue bao = Acta pharmaceutica Sinica 20050701 |
| Induction of human gamma globin gene expression by histone deacetylase inhibitors. | Blood 20040115 |
| Combinatorial synthesis of natural products. | Current opinion in chemical biology 20020601 |
| Synthesis of 7200 small molecules based on a substructural analysis of the histone deacetylase inhibitors trichostatin and trapoxin. | Organic letters 20011227 |
| Histone deacetylase as a new target for cancer chemotherapy. | Cancer chemotherapy and pharmacology 20010801 |
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