Mrv0541 02231220292D          

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M  END
> <DATABASE_ID>
BMDB0005777

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
LSQXZIUREIDSHZ-ZJZGAYNASA-N

> <FORMULA>
C28H35N5O5

> <MOLECULAR_WEIGHT>
521.608

> <EXACT_MASS>
521.263819255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.86066443229055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.41964737798170865

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.543343463314418

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510704425615884

> <JCHEM_PKA_STRONGEST_BASIC>
7.719939586035956

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
140.8088

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005777

> <GENERIC_NAME>
Morphiceptin

> <SYNONYMS>
b-Casomorphin-4-amide; beta-Casomorphin-4-amide; beta-Casomorphin-4-NH2; beta-Casomorphine(1-4) amide; Deproceptin; H-Tyr-Pro-Phe-Pro-NH2; L-tyrosyl-l-prolyl-l-phenylalanyl-l-prolinamide; NH(4)-Tyr-pro-phe-pro-conh(2); Tyr-pro-phe-D-pro-NH2; Tyr-pro-phe-delta-pro-NH2; TYR-pro-phe-pro amide; Tyr-Pro-Phe-Pro-NH2; Tyrosyl-prolyl-phenylalanyl-d-prolinamide; Tyrosyl-prolyl-phenylalanyl-delta-prolinamide

$$$$