RU85053
Thuốc Gốc
Small Molecule
CTHH: C33H35N3O7
PTK: 585.6469
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H35N3O7
Phân tử khối
585.6469
Monoisotopic mass
585.247500489
InChI
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1
InChI Key
InChIKey=CEKLBQMULVLLTD-WDYNHAJCSA-N
IUPAC Name
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid
Traditional IUPAC Name
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(CC(O)=O)C(=C1)C(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
1.69e-03 g/l
logP
3.16
logS
-5.5
pKa (strongest acidic)
3.41
pKa (Strongest Basic)
-1.4
PSA
153.11 Å2
Refractivity
159.18 m3·mol-1
Polarizability
62.61 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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