4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difl
Thuốc Gốc
Small Molecule
CTHH: C32H34F4N4O12P2
PTK: 804.5731
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H34F4N4O12P2
Phân tử khối
804.5731
Monoisotopic mass
804.158458416
InChI
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1
InChI Key
InChIKey=UJIWNECQGQOIKP-UBFVSLLYSA-N
IUPAC Name
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid
Traditional IUPAC Name
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid
SMILES
NC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC=CC=C1
Độ hòa tan
2.67e-02 g/l
logP
0.83
logS
-4.5
pKa (strongest acidic)
0.19
PSA
282.75 Å2
Refractivity
180.5 m3·mol-1
Polarizability
68.94 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
12
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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