(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)
Thuốc Gốc
Small Molecule
CTHH: C32H49N5O8
PTK: 631.7602
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H49N5O8
Phân tử khối
631.7602
Monoisotopic mass
631.358113569
InChI
InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
InChI Key
InChIKey=JQGYBVLTABWBOF-VTQXMFKGSA-N
IUPAC Name
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-(furan-3-ylformamido)-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Traditional IUPAC Name
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-(furan-3-ylformamido)-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-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(C)C)NC(=O)C1=COC=C1
Độ hòa tan
4.96e-02 g/l
logP
2.05
logS
-4.1
pKa (strongest acidic)
11.89
pKa (Strongest Basic)
-0.51
PSA
184.94 Å2
Refractivity
166.87 m3·mol-1
Polarizability
67.17 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
6
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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