Inhibitor Bea409
Thuốc Gốc
Small Molecule
CTHH: C40H50N4O8S2
PTK: 778.977
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H50N4O8S2
Phân tử khối
778.977
Monoisotopic mass
778.307005976
InChI
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33-,34-,35+,36+/m1/s1
InChI Key
InChIKey=AJZAPEZJWWQJHC-WVACUTTGSA-N
IUPAC Name
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(thiophen-3-yl)phenyl]methoxy})hexanediamide
Traditional IUPAC Name
inhibitor bea409
SMILES
CNC(=O)[C@H](NC(=O)[C@@H](OCC1=CC=C(C=C1)C1=CSC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=C(C=C1)C1=CSC=C1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C
Độ hòa tan
8.48e-04 g/l
logP
4.04
logS
-6
pKa (strongest acidic)
11.61
pKa (Strongest Basic)
-3.7
PSA
175.32 Å2
Refractivity
207.37 m3·mol-1
Polarizability
85.26 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
8
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
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