
 CHEMBL411466

117120  0  0  0  0  0  0  0  0999 V2000
    8.1038    2.5936    6.8744 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL411466

>  <PubChem CID>
44286457

>  <Formula>
C45H55N7O10

>  <Molecular Weight>
853.974000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)C=CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)C(=O)N(C)C(CC4=CC=CC=C4)C(=O)N

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

>  <InChI Std. ID>
InChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-35(25-30-27-48-33-15-9-8-14-32(30)33)42(59)49-34(16-10-11-23-47-38(54)22-19-28-17-20-31(53)21-18-28)41(58)50-36(26-39(55)56)43(60)52(4)37(40(46)57)24-29-12-6-5-7-13-29/h5-9,12-15,17-22,27,34-37,48,53H,10-11,16,23-26H2,1-4H3,(H2,46,57)(H,47,54)(H,49,59)(H,50,58)(H,51,61)(H,55,56)/b22-19+/t34-,35?,36-,37-/m0/s1

>  <InChI Key>
BERNHFOYDVXQGI-OINPULSOSA-N

