1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-
Thuốc Gốc
Small Molecule
CTHH: C39H42N4O6P
PTK: 693.7477
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C39H42N4O6P
Phân tử khối
693.7477
Monoisotopic mass
693.284196608
InChI
InChI=1S/C39H42N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1
InChI Key
InChIKey=SPWFARUIZQCYBJ-NUHNATIRSA-N
IUPAC Name
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid
Traditional IUPAC Name
(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethylphosphinic acid
SMILES
NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](CCCC1=CC=CC=C1)C[P@@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
Độ hòa tan
3.59e-04 g/l
logP
3.19
logS
-6.3
pKa (strongest acidic)
1.54
pKa (Strongest Basic)
5.17
PSA
160.71 Å2
Refractivity
191.28 m3·mol-1
Polarizability
73.42 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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