
 CHEMBL3143388

 91 93  0  0  0  0  0  0  0  0999 V2000
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    2.4027   -0.4408    1.3263 H   0  0  0  0  0
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    5.6257   -1.4646    5.6259 H   0  0  0  0  0
    7.2546   -2.0962    5.9435 H   0  0  0  0  0
    6.4690   -2.3545    4.3702 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3143388

>  <PubChem CID>
14444015

>  <Formula>
C34H45N5O7

>  <Molecular Weight>
635.762000

>  <IUPAC Name>
(3S)-5-(benzylamino)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)NCC1=CC=CC=C1)CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)NCC1=CC=CC=C1)CC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C34H45N5O7/c1-21(2)15-27(31(43)37-24(18-30(41)42)17-29(40)36-19-22-11-7-6-8-12-22)38-32(44)28(39-33(45)46-34(3,4)5)16-23-20-35-26-14-10-9-13-25(23)26/h6-14,20-21,24,27-28,35H,15-19H2,1-5H3,(H,36,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)/t24-,27-,28-/m0/s1

>  <InChI Key>
CIDLHGBJZWCCQU-WIRXVTQYSA-N

