Tìm theo
Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome
Thuốc Gốc
Small Molecule
CTHH: C36H52N6O9P
PTK: 743.8066
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H52N6O9P
Phân tử khối
743.8066
Monoisotopic mass
743.353338804
InChI
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28+,29-,30-,31-/m0/s1
InChI Key
InChIKey=JVJRALIDWYDPLY-RJHOZCNWSA-O
IUPAC Name
[(1S)-1-[(2R)-6-azaniumyl-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl]({[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino})phosphinic acid
Traditional IUPAC Name
(1S)-1-[(2R)-6-aminio-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]aminophosphinic acid
SMILES
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)OCC1=CC=CC=C1
Độ hòa tan
2.78e-03 g/l
logP
0.095
logS
-5.5
pKa (strongest acidic)
3.02
pKa (Strongest Basic)
10.2
PSA
211.32 Å2
Refractivity
203.14 m3·mol-1
Polarizability
75.58 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01989
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936276
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506751
ChemSpider
http://www.chemspider.com/Chemical-Structure.2559324.html
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