
 CHEMBL1790466

108110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1790466

>  <PubChem CID>
56665745

>  <Formula>
C38H55N7O8

>  <Molecular Weight>
737.899000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-(pyridine-3-carbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C3=CN=CC=C3

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C38H55N7O8/c1-5-24(4)32(36(50)43-30(38(52)53)20-23(2)3)44-34(48)29(21-25-13-15-27(46)16-14-25)42-35(49)31-12-9-19-45(31)37(51)28(11-6-7-17-39)41-33(47)26-10-8-18-40-22-26/h8,10,13-16,18,22-24,28-32,46H,5-7,9,11-12,17,19-21,39H2,1-4H3,(H,41,47)(H,42,49)(H,43,50)(H,44,48)(H,52,53)/t24-,28+,29+,30+,31+,32+/m1/s1

>  <InChI Key>
DYZGFQYLQUIJAR-WNEILBGNSA-N

