Inhibitor Bea322
Thuốc Gốc
Small Molecule
CTHH: C34H50N4O8
PTK: 642.7828
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H50N4O8
Phân tử khối
642.7828
Monoisotopic mass
642.362864596
InChI
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22+,25-,26-,27-,28-,29+,30+/m1/s1
InChI Key
InChIKey=GLKONBHDVMFJNJ-SQEISUFWSA-N
IUPAC Name
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-methyl-1-(methylcarbamoyl)butyl]-N'-[(1R,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide
Traditional IUPAC Name
inhibitor bea322
SMILES
CC[C@H](C)[C@@H](NC(=O)[C@@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)NC)C(=O)NC
Độ hòa tan
5.70e-02 g/l
logP
2.07
logS
-4
pKa (strongest acidic)
11.69
pKa (Strongest Basic)
-3.7
PSA
175.32 Å2
Refractivity
172.09 m3·mol-1
Polarizability
69.71 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
8
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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