3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzylo
Thuốc Gốc
Small Molecule
CTHH: C33H43N5O5S
PTK: 621.79
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H43N5O5S
Phân tử khối
621.79
Monoisotopic mass
621.298490201
InChI
InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m1/s1
InChI Key
InChIKey=PPIYQXGSPPWVLJ-FIRIVFDPSA-N
IUPAC Name
(2R)-N-[(3R)-1-[(benzyloxy)sulfamoyl]-5-phenylpentan-3-yl]-2-{[(4-methylpiperazin-1-yl)carbonyl]amino}-3-phenylpropanamide
Traditional IUPAC Name
(2R)-N-[(3R)-1-(benzyloxysulfamoyl)-5-phenylpentan-3-yl]-2-[(4-methylpiperazin-1-yl)carbonylamino]-3-phenylpropanamide
SMILES
CN1CCN(CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)NOCC1=CC=CC=C1
Độ hòa tan
8.00e-03 g/l
logP
3.4
logS
-4.9
pKa (strongest acidic)
10.09
pKa (Strongest Basic)
7.02
PSA
120.08 Å2
Refractivity
171.38 m3·mol-1
Polarizability
66.73 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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