
 CHEMBL1790463

120124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1790463

>  <PubChem CID>
56669202

>  <Formula>
C42H64N6O8

>  <Molecular Weight>
781.008000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(adamantane-1-carbonylamino)-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <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(CCCN)NC(=O)C34CC5CC(C3)CC(C5)C4

>  <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](CCCN)NC(=O)C34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C42H64N6O8/c1-5-25(4)35(38(52)45-33(40(54)55)16-24(2)3)47-36(50)32(20-26-10-12-30(49)13-11-26)44-37(51)34-9-7-15-48(34)39(53)31(8-6-14-43)46-41(56)42-21-27-17-28(22-42)19-29(18-27)23-42/h10-13,24-25,27-29,31-35,49H,5-9,14-23,43H2,1-4H3,(H,44,51)(H,45,52)(H,46,56)(H,47,50)(H,54,55)/t25-,27?,28?,29?,31+,32+,33+,34+,35+,42?/m1/s1

>  <InChI Key>
DVXFDOLZIKEQPP-MCJFELGWSA-N

