2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2
Thuốc Gốc
Small Molecule
CTHH: C37H59N7O20
PTK: 921.8993
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H59N7O20
Phân tử khối
921.8993
Monoisotopic mass
921.381487363
InChI
InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
InChI Key
InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N
IUPAC Name
(2R,6S)-2-amino-6-[(4R)-4-carboxy-4-[(2S)-2-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanamido]propanamido]butanamido]-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid
Traditional IUPAC Name
tat-BP
SMILES
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O
Độ hòa tan
4.18e+00 g/l
logP
-8.8
logS
-2.3
pKa (strongest acidic)
1.92
pKa (Strongest Basic)
9.52
PSA
419.36 Å2
Refractivity
205.48 m3·mol-1
Polarizability
87.72 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
21
H Bond Donor Count
13
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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