3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene
Thuốc Gốc
Small Molecule
CTHH: C35H38N2O5S
PTK: 598.752
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
598.752
Monoisotopic mass
598.250143026
InChI
InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33+/m1/s1
InChI Key
InChIKey=VXIINIMESJGNGI-SAIUNTKASA-N
IUPAC Name
benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-(phenylmethane)sulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
SMILES
O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)CC1=CC=CC=C1)OCC1=CC=CC=C1
Độ hòa tan
4.34e-05 g/l
logP
5.79
logS
-7.1
pKa (strongest acidic)
13.34
pKa (Strongest Basic)
-3.6
PSA
101.57 Å2
Refractivity
169.03 m3·mol-1
Polarizability
65.36 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
4
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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