Tìm theo
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C31H42N4O4
PTK: 534.6896
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H42N4O4
Phân tử khối
534.6896
Monoisotopic mass
534.320605852
InChI
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChI Key
InChIKey=QKPXPZYQPBWDHS-MCJAPYMPSA-N
IUPAC Name
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C
Độ hòa tan
7.41e-03 g/l
logP
3.64
logS
-4.9
pKa (strongest acidic)
12.39
pKa (Strongest Basic)
8.6
PSA
99.77 Å2
Refractivity
150.04 m3·mol-1
Polarizability
60 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04612
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5388929
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504945
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=13174
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