
 CHEMBL3350691

 89 92  0  0  0  0  0  0  0  0999 V2000
   -1.5145    1.1480    4.8475 C   0  0  0  0  0
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    6.3009   10.5380   -3.3036 H   0  0  0  0  0
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   11.2451    2.6242    7.4370 H   0  0  0  0  0
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   -3.0613   -1.0046   -1.0290 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3350691

>  <PubChem CID>
118719083

>  <Formula>
C34H44N4O7

>  <Molecular Weight>
620.747000

>  <IUPAC Name>
4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)OC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C.O

>  <Isomeric SMILES>
CC1(C2CCC1([C@H](C2)OC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C.O

>  <InChI Std. ID>
InChI=1S/C34H42N4O6.H2O/c1-33(2)23-15-16-34(33,3)28(18-23)44-32(43)38-26(17-22-19-35-25-12-8-7-11-24(22)25)31(42)36-20-27(21-9-5-4-6-10-21)37-29(39)13-14-30(40)41;/h4-12,19,23,26-28,35H,13-18,20H2,1-3H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41);1H2/t23?,26-,27-,28-,34?;/m0./s1

>  <InChI Key>
CGTXAIBWEYRVFX-FEPWIQBLSA-N

