Tìm theo
Glutathionylspermidine Disulfide
Thuốc Gốc
Small Molecule
CTHH: C34H66N12O10S2
PTK: 867.092
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H66N12O10S2
Phân tử khối
867.092
Monoisotopic mass
866.446627772
InChI
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1
InChI Key
InChIKey=HCMZDPYSWPSKSP-XDZVQPMWSA-N
IUPAC Name
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid
SMILES
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](N)C(O)=O
Độ hòa tan
7.47e-02 g/l
logP
-13
logS
-4.1
pKa (strongest acidic)
1.44
pKa (Strongest Basic)
10.99
PSA
377.34 Å2
Refractivity
220.19 m3·mol-1
Polarizability
94.17 Å3
Rotatable Bond Count
37
H Bond Acceptor Count
16
H Bond Donor Count
14
Physiological Charge
4
Number of Rings
0
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02553
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936422
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505065
ChemSpider
http://www.chemspider.com/Chemical-Structure.2628005.html
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