(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO
Thuốc Gốc
Small Molecule
CTHH: C35H48N6O8
PTK: 680.791
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H48N6O8
Phân tử khối
680.791
Monoisotopic mass
680.353362542
InChI
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChI Key
InChIKey=IDBWWEGDLCFCTD-VNEMRZQUSA-N
IUPAC Name
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Traditional IUPAC Name
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES
CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1)C(=O)N[C@H](\C=C\C(=O)OCC1=CC=CC=C1)C[C@@H]1CCNC1=O
Độ hòa tan
3.93e-02 g/l
logP
2.34
logS
-4.2
pKa (strongest acidic)
11.71
pKa (Strongest Basic)
-0.54
PSA
197.83 Å2
Refractivity
181.45 m3·mol-1
Polarizability
72.02 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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