
 CHEMBL467587

 75 77  0  0  0  0  0  0  0  0999 V2000
    5.1513    2.4443    2.8195 C   0  0  0  0  0
    4.8203    2.4528    1.3219 C   0  0  0  0  0
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    1.7815    1.6772   -2.8012 N   0  0  0  0  0
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    4.8331    3.4928    0.9735 H   0  0  0  0  0
    6.0241    0.6925    0.8437 H   0  0  0  0  0
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    1.3553   -6.5547    2.3502 H   0  0  0  0  0
    5.2569   -4.0200    3.6586 H   0  0  0  0  0
    4.3540   -2.8808   -0.3672 H   0  0  0  0  0
    2.2947   -4.2273   -0.3125 H   0  0  0  0  0
    3.3197   -6.1213    5.8867 H   0  0  0  0  0
    3.7684   -4.4471    5.5295 H   0  0  0  0  0
    4.7962   -5.8249    4.9642 H   0  0  0  0  0
    2.6977    2.5616   -0.8596 H   0  0  0  0  0
    3.8482    1.4336   -3.1047 H   0  0  0  0  0
    2.0743   -1.0742   -2.9620 H   0  0  0  0  0
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    1.0002    1.1304   -2.4375 H   0  0  0  0  0
    1.5818    1.7963   -3.7950 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL467587

>  <PubChem CID>
44577093

>  <Formula>
C28H38Cl2N4O3

>  <Molecular Weight>
549.537000

>  <IUPAC Name>
(2R)-2-amino-N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-2-methylpropyl]propanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=C(C=CC(=C1)Cl)N2CCN(CC2)C(=O)C(C)CC3=C(C=C(C=C3)Cl)OC)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@H](CC1=C(C=C(C=C1)Cl)OC)C(=O)N2CCN(CC2)C3=C(C=C(C=C3)Cl)[C@H](C(C)C)NC(=O)[C@@H](C)N

>  <InChI Std. ID>
InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1

>  <InChI Key>
BGNHNMCZDLGXJG-UDCNLSRBSA-N

