4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-
Thuốc Gốc
Small Molecule
CTHH: C38H57N7O10
PTK: 771.9001
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
771.9001
Monoisotopic mass
771.416691079
InChI
InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28+,29-,30-/m1/s1
InChI Key
InChIKey=LKCWMWZIRUHWBW-GOGZTAQTSA-N
IUPAC Name
(4S)-4-[(2R)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-carbamimidamidopentanamido]-4-{[(1R)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
(4S)-4-[(2R)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-carbamimidamidopentanamido]-4-{[(1R)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid
SMILES
NC(=N)NCCC[C@@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CC1CCCCC1)C(O)=O
Độ hòa tan
7.35e-03 g/l
logP
1.25
logS
-5
pKa (strongest acidic)
3.27
pKa (Strongest Basic)
11.93
PSA
279.2 Å2
Refractivity
208.98 m3·mol-1
Polarizability
82.36 Å3
Rotatable Bond Count
23
H Bond Acceptor Count
12
H Bond Donor Count
9
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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