
 CHEMBL2369588

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369588

>  <PubChem CID>
73354481

>  <Formula>
C41H64N6O8

>  <Molecular Weight>
768.997000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-(3-bicyclo[2.2.1]heptanyl)acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
2.6

>  <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(CCCCN)NC(=O)CC3CC4CCC3C4

>  <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)CC3CC4CCC3C4

>  <InChI Std. ID>
InChI=1S/C41H64N6O8/c1-5-25(4)36(39(52)45-33(41(54)55)19-24(2)3)46-37(50)32(22-26-12-15-30(48)16-13-26)44-38(51)34-10-8-18-47(34)40(53)31(9-6-7-17-42)43-35(49)23-29-21-27-11-14-28(29)20-27/h12-13,15-16,24-25,27-29,31-34,36,48H,5-11,14,17-23,42H2,1-4H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,54,55)/t25-,27?,28?,29?,31-,32-,33-,34-,36-/m0/s1

>  <InChI Key>
MBWROXBIRQJBID-DMZFRLIVSA-N

