Mrv0541 02241211132D          

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M  END
> <DATABASE_ID>
CHEM027477

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40)

> <INCHI_KEY>
WSOXREPRCVQMSJ-UHFFFAOYSA-N

> <FORMULA>
C29H45N7O6S

> <MOLECULAR_WEIGHT>
619.776

> <EXACT_MASS>
619.315202897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.32164858050656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-1.169097612333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.35828846929519

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866713550296799

> <JCHEM_PKA_STRONGEST_BASIC>
7.838599599602829

> <JCHEM_POLAR_SURFACE_AREA>
205.81999999999996

> <JCHEM_REFRACTIVITY>
162.70500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycylalanylprolylmethionylphenylalanylvalinamide

> <CAS>
115525-99-0

$$$$