
 CHEMBL2440936

 79 81  0  0  0  0  0  0  0  0999 V2000
    4.7328    2.3138   -6.0618 C   0  0  0  0  0
    4.4336    1.9673   -4.7483 C   0  0  0  0  0
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    4.7664    0.6275   -3.1281 H   0  0  0  0  0
    6.9705   -0.1220   -6.7820 H   0  0  0  0  0
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    7.9209   -2.6774   -6.1950 H   0  0  0  0  0
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    2.8639   -7.0594   -2.5954 H   0  0  0  0  0
    1.9916   -6.8408   -4.5505 H   0  0  0  0  0
    2.4165   -9.2302   -6.1717 H   0  0  0  0  0
    3.0348   -7.7239   -6.8618 H   0  0  0  0  0
    0.1254   -8.1628   -5.9596 H   0  0  0  0  0
    0.6850   -8.3519   -7.6238 H   0  0  0  0  0
    1.4146   -5.9711   -7.6776 H   0  0  0  0  0
    0.8856   -5.7501   -6.0109 H   0  0  0  0  0
   -1.4673   -6.3364   -6.6788 H   0  0  0  0  0
   -0.9386   -6.5014   -8.3555 H   0  0  0  0  0
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   -0.2147   -4.2106   -8.2767 H   0  0  0  0  0
    7.8899   -3.2583   -1.6137 H   0  0  0  0  0
    9.4865   -4.3593   -0.1493 H   0  0  0  0  0
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  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2440936

>  <PubChem CID>
72205484

>  <Formula>
C31H39N5O4

>  <Molecular Weight>
545.684000

>  <IUPAC Name>
(2R)-5-(4-aminobutylcarbamoylamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=O)NCCCCN)C(=O)NCC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCNC(=O)NCCCCN)C(=O)NCC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C31H39N5O4/c32-19-7-8-20-33-31(40)34-21-9-14-27(29(38)35-22-23-15-17-26(37)18-16-23)36-30(39)28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,10-13,15-18,27-28,37H,7-9,14,19-22,32H2,(H,35,38)(H,36,39)(H2,33,34,40)/t27-/m1/s1

>  <InChI Key>
IUWPWNVYTHYXHK-HHHXNRCGSA-N

