[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine
Thuốc Gốc
Small Molecule
CTHH: C33H52N6O4
PTK: 596.8038
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
596.8038
Monoisotopic mass
596.405004182
InChI
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m1/s1
InChI Key
InChIKey=WHLPIOSHBKQGHA-LOYHVIPDSA-N
IUPAC Name
(2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide
Traditional IUPAC Name
(2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methylimidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide
SMILES
CC1=NC=CN1CCCCC1=CC=C(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCCC2CCCCC2)C=C1
Độ hòa tan
2.99e-03 g/l
logP
2.39
logS
-5.3
pKa (strongest acidic)
12.2
pKa (Strongest Basic)
10.2
PSA
151.37 Å2
Refractivity
168.82 m3·mol-1
Polarizability
68.86 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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