
 CHEMBL331480

123127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL331480

>  <PubChem CID>
44347001

>  <Formula>
C46H61N9O7

>  <Molecular Weight>
852.050000

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

>  <XlogP>
2.6

>  <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)CCC(N)OCC5=CC=CC=C5

>  <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)CCC(N)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C46H61N9O7/c1-29(2)23-33-27-51-36(18-20-41(48)62-28-31-13-7-4-8-14-31)44(59)53-37(17-19-40(47)56)45(60)55-39(25-32-26-50-35-16-10-9-15-34(32)35)46(61)54-38(24-30-11-5-3-6-12-30)43(58)49-22-21-42(57)52-33/h3-16,26,29,33,36-39,41,50-51H,17-25,27-28,48H2,1-2H3,(H2,47,56)(H,49,58)(H,52,57)(H,53,59)(H,54,61)(H,55,60)/t33-,36+,37-,38-,39+,41?/m1/s1

>  <InChI Key>
ODUGGCPFCFGPGB-VFKLWNSCSA-N

