
 CHEMBL1793929

136139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793929

>  <PubChem CID>
56681798

>  <Formula>
C51H68N8O9

>  <Molecular Weight>
937.152000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(3R,4R)-1-[[(2R,3R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methyl-2-oxohexan-3-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC1=CNC2=CC=CC=C21)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C

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

>  <InChI Std. ID>
InChI=1S/C51H68N8O9/c1-8-30(5)44(41(61)28-54-50(67)45(31(6)9-2)59-47(64)37(52)25-35-27-53-38-23-17-16-22-36(35)38)58-49(66)40(26-42(62)63)56-48(65)39(24-29(3)4)57-51(68)46(55-32(7)60)43(33-18-12-10-13-19-33)34-20-14-11-15-21-34/h10-23,27,29-31,37,39-40,43-46,53H,8-9,24-26,28,52H2,1-7H3,(H,54,67)(H,55,60)(H,56,65)(H,57,68)(H,58,66)(H,59,64)(H,62,63)/t30-,31-,37-,39+,40+,44-,45-,46+/m1/s1

>  <InChI Key>
CGCBRXFRVJPFHT-MDVOOFEXSA-N

