2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1
Thuốc Gốc
Small Molecule
CTHH: C38H62N8O4
PTK: 694.9501
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C38H62N8O4
Phân tử khối
694.9501
Monoisotopic mass
694.489402512
InChI
InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33+,34-
InChI Key
InChIKey=YFMXWONORHSZEM-JDYLGNGMSA-N
IUPAC Name
(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide
Traditional IUPAC Name
(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1R)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide
SMILES
CCCC[C@@H](CNNC[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)NC1=CC=CC=C1
Độ hòa tan
4.14e-03 g/l
logP
4.13
logS
-5.2
pKa (strongest acidic)
12.44
pKa (Strongest Basic)
10.5
PSA
192.5 Å2
Refractivity
223.32 m3·mol-1
Polarizability
80.95 Å3
Rotatable Bond Count
27
H Bond Acceptor Count
8
H Bond Donor Count
8
Physiological Charge
2
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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