
 CHEMBL1255058

 76 79  0  0  0  0  0  0  0  0999 V2000
    1.5491    0.3718    1.6549 C   0  0  0  0  0
    2.1427    0.3503    0.2544 C   0  0  0  0  0
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    2.7567   -0.5520    0.1388 H   0  0  0  0  0
    2.7902    1.2072    0.0661 H   0  0  0  0  0
    1.1590   -0.3604   -1.5407 H   0  0  0  0  0
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   -6.6538   -4.2223    2.1322 H   0  0  0  0  0
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    3.0570    3.0395   -3.7865 H   0  0  0  0  0
    1.5591    1.7173   -6.1256 H   0  0  0  0  0
    2.7005    0.8582   -5.1264 H   0  0  0  0  0
    5.1259    1.4938   -5.0684 H   0  0  0  0  0
    7.0053    2.3282   -6.4339 H   0  0  0  0  0
    6.5691    3.6791   -8.4675 H   0  0  0  0  0
    4.2368    4.1995   -9.1322 H   0  0  0  0  0
    2.3417    3.3750   -7.7793 H   0  0  0  0  0
    3.8622    5.3294   -4.1315 H   0  0  0  0  0
    3.0044    4.9663   -2.6136 H   0  0  0  0  0
    2.3159    7.2061   -2.2967 H   0  0  0  0  0
    3.8681    7.5132   -3.0947 H   0  0  0  0  0
    1.6521    8.5701   -4.1884 H   0  0  0  0  0
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  1  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1255058

>  <PubChem CID>
52941055

>  <Formula>
C29H37N5O5

>  <Molecular Weight>
535.645000

>  <IUPAC Name>
(2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)CC(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N

>  <Isomeric SMILES>
C1C[C@@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@@H]4C(=O)N

>  <InChI Std. ID>
InChI=1S/C29H37N5O5/c30-23(16-20-10-12-22(35)13-11-20)28(38)33-14-4-8-21(33)18-26(36)32-24(17-19-6-2-1-3-7-19)29(39)34-15-5-9-25(34)27(31)37/h1-3,6-7,10-13,21,23-25,35H,4-5,8-9,14-18,30H2,(H2,31,37)(H,32,36)/t21-,23+,24+,25-/m1/s1

>  <InChI Key>
CRCDRPXNSXPMAX-DDKRZIBASA-N

