[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine
Thuốc Gốc
Small Molecule
CTHH: C32H48N6O4S
PTK: 612.826
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H48N6O4S
Phân tử khối
612.826
Monoisotopic mass
612.345774744
InChI
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1
InChI Key
InChIKey=WATXEHGLYJKXOF-MUUNZHRXSA-N
IUPAC Name
3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propyl]benzene-1-carboximidamide
Traditional IUPAC Name
3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropylbenzenesulfonamido)propyl]benzenecarboximidamide
SMILES
CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[C@H](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN
Độ hòa tan
8.71e-03 g/l
logP
2.77
logS
-4.8
pKa (strongest acidic)
10.56
pKa (Strongest Basic)
11.51
PSA
162.68 Å2
Refractivity
182.55 m3·mol-1
Polarizability
67.7 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
4
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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