ID: ALA612851
Type: ORGANISM
Organism: Trypanosoma brucei brucei
Species Group: Trypanosoma brucei brucei
Name:
2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(octyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid octyl ester
Mol. Formula:
C40H57N5O12S
M.W.:
831.99
Type:
Small molecule
AlogP:
7.08
Polar Surface Area:
235.41
HBA:
13
HBD:
3
#RO5 Violations:
3
#Rotatable Bonds:
30
Passes Ro3:
N
QED Weighted:
0.02
Name:
2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(hexyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid hexyl ester
Mol. Formula:
C36H49N5O12S
M.W.:
775.88
Type:
Small molecule
AlogP:
5.52
Polar Surface Area:
235.41
HBA:
13
HBD:
3
#RO5 Violations:
3
#Rotatable Bonds:
26
Passes Ro3:
N
QED Weighted:
0.03
Name:
2-Benzyloxycarbonylamino-4-[1-(cyclohexyloxycarbonylmethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid cyclohexyl ester
Mol. Formula:
C36H45N5O12S
M.W.:
771.85
Type:
Small molecule
AlogP:
5.02
Polar Surface Area:
235.41
HBA:
13
HBD:
3
#RO5 Violations:
3
#Rotatable Bonds:
18
Passes Ro3:
N
QED Weighted:
0.06
Name:
2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(pentyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid pentyl ester
Mol. Formula:
C34H45N5O12S
M.W.:
747.82
Type:
Small molecule
AlogP:
4.74
Polar Surface Area:
235.41
HBA:
13
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
24
Passes Ro3:
N
QED Weighted:
0.03
Name:
2-Amino-4-[1-(butoxycarbonylmethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid butyl ester
Mol. Formula:
C24H35N5O10S
M.W.:
585.64
Type:
Small molecule
AlogP:
1.99
Polar Surface Area:
223.10
HBA:
12
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
19
Passes Ro3:
N
QED Weighted:
0.07
Name:
2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(propoxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid
Mol. Formula:
C27H31N5O12S
M.W.:
649.64
Type:
Small molecule
AlogP:
2.31
Polar Surface Area:
246.41
HBA:
12
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
18
Passes Ro3:
N
QED Weighted:
0.08
Name:
2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(isopropoxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid
Mol. Formula:
C27H31N5O12S
M.W.:
649.64
Type:
Small molecule
AlogP:
2.31
Polar Surface Area:
246.41
HBA:
12
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
17
Passes Ro3:
N
QED Weighted:
0.08
Name:
2-Benzyloxycarbonylamino-4-[1-(carboxymethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid butyl ester
Mol. Formula:
C28H33N5O12S
M.W.:
663.66
Type:
Small molecule
AlogP:
2.70
Polar Surface Area:
246.41
HBA:
12
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
19
Passes Ro3:
N
QED Weighted:
0.06
Name:
2-Benzyloxycarbonylamino-4-{2-(2,4-dinitro-phenylsulfanyl)-1-[(2-methoxy-ethoxycarbonylmethyl)-carbamoyl]-ethylcarbamoyl}-butyric acid 2-methoxy-ethyl ester
Mol. Formula:
C30H37N5O14S
M.W.:
723.71
Type:
Small molecule
AlogP:
1.65
Polar Surface Area:
253.87
HBA:
15
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
22
Passes Ro3:
N
QED Weighted:
0.04
Name:
2-Benzyloxycarbonylamino-4-[1-[(1,3-dimethyl-butoxycarbonylmethyl)-carbamoyl]-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid 1,3-dimethyl-butyl ester
Mol. Formula:
C36H49N5O12S
M.W.:
775.88
Type:
Small molecule
AlogP:
5.23
Polar Surface Area:
235.41
HBA:
13
HBD:
3
#RO5 Violations:
3
#Rotatable Bonds:
22
Passes Ro3:
N
QED Weighted:
0.05