
 CHEMBL3143025

113116  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL3143025

>  <PubChem CID>
10056421

>  <Formula>
C42H51N9O11

>  <Molecular Weight>
857.922000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H51N9O11/c1-42(2,3)62-41(59)50-33(22-26-24-45-30-14-8-7-13-29(26)30)38(56)47-31(15-9-10-20-44-40(58)46-27-16-18-28(19-17-27)51(60)61)37(55)49-34(23-35(52)53)39(57)48-32(36(43)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,45H,9-10,15,20-23H2,1-3H3,(H2,43,54)(H,47,56)(H,48,57)(H,49,55)(H,50,59)(H,52,53)(H2,44,46,58)/t31-,32-,33-,34-/m0/s1

>  <InChI Key>
BEWRSNPNTWYECL-CUPIEXAXSA-N

