
 CHEMBL171910

 81 84  0  0  0  0  0  0  0  0999 V2000
    4.2626   -0.0232    3.7146 C   0  0  0  0  0
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    7.4671    0.6824   -5.2628 H   0  0  0  0  0
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    7.4581    1.9301   -7.2711 H   0  0  0  0  0
    2.2917   -1.1606   -8.0967 H   0  0  0  0  0
    5.6530    2.0357   -1.0454 H   0  0  0  0  0
    4.6375    4.2140   -2.1796 H   0  0  0  0  0
    4.8278    3.8358   -0.4710 H   0  0  0  0  0
    2.5972    4.9228    0.0294 H   0  0  0  0  0
    3.9211    5.9619   -0.4740 H   0  0  0  0  0
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    3.0218    5.8255   -2.8719 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL171910

>  <PubChem CID>
10792784

>  <Formula>
C30H41N5O5

>  <Molecular Weight>
551.688000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C3=NC(=C(O3)C(C)C)C(=O)O)NC(=O)N4CCCCCC4

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C3=NC(=C(O3)C(C)C)C(=O)O)NC(=O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C30H41N5O5/c1-18(2)15-23(33-30(39)35-13-9-5-6-10-14-35)27(36)32-24(16-20-17-31-22-12-8-7-11-21(20)22)28-34-25(29(37)38)26(40-28)19(3)4/h7-8,11-12,17-19,23-24,31H,5-6,9-10,13-16H2,1-4H3,(H,32,36)(H,33,39)(H,37,38)/t23-,24+/m0/s1

>  <InChI Key>
GIFQSWPUGBKSPC-BJKOFHAPSA-N

