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1005342-46-0 | Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-
CAS No: 1005342-46-0 Catalog No: AG00029J MDL No:MFCD23160049
Product Description
Catalog Number:
AG00029J
Chemical Name:
Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-
CAS Number:
1005342-46-0
Molecular Formula:
C26H33FN4O3S
Molecular Weight:
500.6286
MDL Number:
MFCD23160049
IUPAC Name:
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
InChI:
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
InChI Key:
UFPFGVNKHCLJJO-SSKFGXFMSA-N
SMILES:
CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)C
UNII:
6TNS415Y3P
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
500.226g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
500.633g/mol
Monoisotopic Mass:
500.226g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Benzazepinones and benzoxazepinones as antagonists of inhibitor of apoptosis proteins (IAPs) selective for the second baculovirus IAP repeat (BIR2) domain. | Journal of medicinal chemistry 20131024 |
| Inhibition of Bcl-2 improves effect of LCL161, a SMAC mimetic, in hepatocellular carcinoma cells. | Biochemical pharmacology 20120801 |
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