4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMI
Thuốc Gốc
Small Molecule
CTHH: C20H36N6O3S
PTK: 440.603
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
440.603
Monoisotopic mass
440.256959738
InChI
InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
InChI Key
InChIKey=ZXELQWLUDMEUHS-HOCLYGCPSA-N
IUPAC Name
N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
Traditional IUPAC Name
N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
SMILES
[H][C@@](CCCNC(N)N)(NC(=O)[C@@]([H])(NC(=O)CCC(C)C)C(C)C)C(=O)C1=NC=CS1
Độ hòa tan
2.48e-02 g/l
logP
1.23
logS
-4.2
pKa (strongest acidic)
12.08
pKa (Strongest Basic)
6.52
PSA
152.23 Å2
Refractivity
116.74 m3·mol-1
Polarizability
48.11 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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