Mrv0541 02241211532D
44 45 0 0 0 0 999 V2000
2.8587 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7173 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 -1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 -1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 -2.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 1.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
17 19 1 0 0 0 0
18 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
26 34 1 0 0 0 0
26 37 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 41 1 0 0 0 0
36 42 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011259
> <DATABASE_NAME>
foodb
> <SMILES>
CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41)
> <INCHI_KEY>
CVXWKHQDFPDLTM-UHFFFAOYSA-N
> <FORMULA>
C29H45N7O7S
> <MOLECULAR_WEIGHT>
635.775
> <EXACT_MASS>
635.310117519
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
65.3739244378383
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide
> <ALOGPS_LOGP>
-0.33
> <JCHEM_LOGP>
-2.216007579000002
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.131679314809631
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.661963194765903
> <JCHEM_PKA_STRONGEST_BASIC>
7.83849940957338
> <JCHEM_POLAR_SURFACE_AREA>
226.04999999999995
> <JCHEM_REFRACTIVITY>
164.24870000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011259
> <GENERIC_NAME>
Glycylserylprolylmethionylphenylalanylvalinamide
$$$$