Mrv1572004221605242D          

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M  END
> <DATABASE_ID>
CHEM019076

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)CNC)C(C)C)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1

> <INCHI_KEY>
PFGWGEPQIUAZME-NXSMLHPHSA-N

> <FORMULA>
C42H65N13O10

> <MOLECULAR_WEIGHT>
912.063

> <EXACT_MASS>
911.497735345

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
95.33231127045845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}pentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)propanoic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.1998473502411083

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.328725569556592

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9011235997706244

> <JCHEM_PKA_STRONGEST_BASIC>
11.942954477881758

> <JCHEM_POLAR_SURFACE_AREA>
375.99000000000007

> <JCHEM_REFRACTIVITY>
248.25770000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}pentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Saralasin

> <CAS>
34273-10-4

$$$$