{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-P
Thuốc Gốc
Small Molecule
CTHH: C38H47N5O7
PTK: 685.8091
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C38H47N5O7
Phân tử khối
685.8091
Monoisotopic mass
685.347548883
InChI
InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31-/m1/s1
InChI Key
InChIKey=DDOOHEYBNHOFCV-QNRWOPMTSA-N
IUPAC Name
tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate
Traditional IUPAC Name
tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(N)=O
Độ hòa tan
1.38e-03 g/l
logP
3.46
logS
-5.7
pKa (strongest acidic)
12.13
pKa (Strongest Basic)
-0.63
PSA
199.78 Å2
Refractivity
187.35 m3·mol-1
Polarizability
72.24 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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