
 CHEMBL269428

137141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL269428

>  <PubChem CID>
44327867

>  <Formula>
C54H67N7O9

>  <Molecular Weight>
958.170000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3,3,3-triphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-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>
3.900

>  <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(C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)N

>  <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](C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C54H67N7O9/c1-7-33(5)45(50(66)59-43(53(69)70)29-35-31-56-40-27-19-18-26-39(35)40)61-51(67)46(34(6)8-2)60-49(65)42(30-44(62)63)57-48(64)41(28-32(3)4)58-52(68)47(55)54(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-27,31-34,41-43,45-47,56H,7-8,28-30,55H2,1-6H3,(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,67)(H,62,63)(H,69,70)/t33-,34-,41-,42-,43-,45-,46-,47+/m0/s1

>  <InChI Key>
DQBRWELOCHMKTC-MHYLPQDBSA-N

