
 CHEMBL1791272

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791272

>  <PubChem CID>
56671553

>  <Formula>
C44H61N7O10

>  <Molecular Weight>
848.011000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C44H61N7O10/c1-8-25(5)37(42(58)49-35(44(60)61)21-29-23-45-31-18-14-13-17-30(29)31)51-43(59)38(26(6)9-2)50-41(57)34(22-36(53)54)48-39(55)32(19-24(3)4)47-40(56)33(46-27(7)52)20-28-15-11-10-12-16-28/h10-18,23-26,32-35,37-38,45H,8-9,19-22H2,1-7H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t25-,26+,32-,33-,34-,35-,37-,38-/m0/s1

>  <InChI Key>
DHRNHNAPGPSYGB-KIGKRTBVSA-N

