2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide
Thuốc Gốc
Small Molecule
CTHH: C17H32N6O3S
PTK: 400.539
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H32N6O3S
Phân tử khối
400.539
Monoisotopic mass
400.22565961
InChI
InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14-/m0/s1
InChI Key
InChIKey=YLLNYDDZOMCFDE-FZMZJTMJSA-N
IUPAC Name
(2S)-2-{2-[(2S)-2-carbamimidamido-2-cyclohexylacetamido]acetamido}-N-(3-sulfanylpropyl)propanamide
Traditional IUPAC Name
(2S)-2-{2-[(2S)-2-carbamimidamido-2-cyclohexylacetamido]acetamido}-N-(3-sulfanylpropyl)propanamide
SMILES
C[C@H](NC(=O)CNC(=O)[C@@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS
Độ hòa tan
5.25e-02 g/l
logP
-0.32
logS
-3.9
pKa (strongest acidic)
10.16
pKa (Strongest Basic)
11.41
PSA
149.2 Å2
Refractivity
116.21 m3·mol-1
Polarizability
42.88 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
7
Physiological Charge
1
Number of Rings
1
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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