Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide
Thuốc Gốc
Small Molecule
CTHH: C29H31N3O7
PTK: 533.5723
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
533.5723
Monoisotopic mass
533.216200361
InChI
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m1/s1
InChI Key
InChIKey=UESXELNYBIOROE-HSZRJFAPSA-N
IUPAC Name
2-(1-carboxy-N-{4-[(2R)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid
Traditional IUPAC Name
2-(1-carboxy-N-{4-[(2R)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid
SMILES
CCCCCNC(=O)[C@@H](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=C1C=CC=C2)NC(C)=O
Độ hòa tan
8.12e-04 g/l
logP
3.45
logS
-5.8
pKa (strongest acidic)
2.53
pKa (Strongest Basic)
-1.4
PSA
153.11 Å2
Refractivity
143.01 m3·mol-1
Polarizability
55.98 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
4
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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