
 CHEMBL332872

104107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL332872

>  <PubChem CID>
44346487

>  <Formula>
C38H50N8O8

>  <Molecular Weight>
746.866000

>  <IUPAC Name>
2-[(2R,5S,8R,11S,14R)-8-(3-amino-3-oxopropyl)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC1CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC(=O)O

>  <Isomeric SMILES>
CC(C)C[C@@H]1CN[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C38H50N8O8/c1-22(2)16-25-21-42-29(19-34(49)50)37(53)44-28(12-13-32(39)47)36(52)46-31(18-24-20-41-27-11-7-6-10-26(24)27)38(54)45-30(17-23-8-4-3-5-9-23)35(51)40-15-14-33(48)43-25/h3-11,20,22,25,28-31,41-42H,12-19,21H2,1-2H3,(H2,39,47)(H,40,51)(H,43,48)(H,44,53)(H,45,54)(H,46,52)(H,49,50)/t25-,28-,29+,30-,31+/m1/s1

>  <InChI Key>
HWXOTFKHHKEHFJ-GQZMCTKHSA-N

