4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2
Thuốc Gốc
Small Molecule
CTHH: C31H41FN4O7
PTK: 600.6782
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
600.6782
Monoisotopic mass
600.295927891
InChI
InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24-,28-/m0/s1
InChI Key
InChIKey=LMIUALQNZXJHOG-TYFYUWPDSA-N
IUPAC Name
ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Traditional IUPAC Name
ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
SMILES
CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1
Độ hòa tan
4.00e-02 g/l
logP
2.82
logS
-4.2
pKa (strongest acidic)
12.5
pKa (Strongest Basic)
0.15
PSA
156.7 Å2
Refractivity
156.3 m3·mol-1
Polarizability
62.49 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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