(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAM
Thuốc Gốc
Small Molecule
CTHH: C30H46N6O8
PTK: 618.7216
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H46N6O8
Phân tử khối
618.7216
Monoisotopic mass
618.337712478
InChI
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
InChI Key
InChIKey=LIVSSCDUYUOZEL-GLXPMXKMSA-N
IUPAC Name
ethyl (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
ethyl (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
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1
Độ hòa tan
7.44e-02 g/l
logP
0.97
logS
-3.9
pKa (strongest acidic)
11.71
pKa (Strongest Basic)
-0.54
PSA
197.83 Å2
Refractivity
161.58 m3·mol-1
Polarizability
65.65 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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