3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester
Thuốc Gốc
Small Molecule
CTHH: C34H35N3O8S
PTK: 645.722
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
645.722
Monoisotopic mass
645.214485801
InChI
InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m1/s1
InChI Key
InChIKey=WABCRPSWXFHXDH-QLWXXVCSSA-N
IUPAC Name
benzyl N-[(1R)-1-{[(3R)-1-[(4-nitrophenoxy)sulfonyl]-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1R)-1-{[(3R)-1-(4-nitrophenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
SMILES
[O-][N+](=O)C1=CC=C(OS(=O)(=O)CC[C@@H](CCC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2)C=C1
Độ hòa tan
1.18e-04 g/l
logP
6.23
logS
-6.7
pKa (strongest acidic)
13.11
pKa (Strongest Basic)
-3.6
PSA
156.62 Å2
Refractivity
172.29 m3·mol-1
Polarizability
66.67 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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