
 CHEMBL425289

133139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL425289

>  <PubChem CID>
44416525

>  <Formula>
C50H68N8O7

>  <Molecular Weight>
893.143000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-9,15-bis(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CC7CCCCC7

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CC7CCCCC7

>  <InChI Std. ID>
InChI=1S/C50H68N8O7/c1-32(59)53-41(28-34-17-7-3-8-18-34)46(61)54-39-23-13-25-51-45(60)40(27-33-15-5-2-6-16-33)55-48(63)43(30-36-31-52-38-22-12-11-21-37(36)38)56-47(62)42(29-35-19-9-4-10-20-35)57-49(64)44-24-14-26-58(44)50(39)65/h3,7-8,11-12,17-18,21-22,31,33,35,39-44,52H,2,4-6,9-10,13-16,19-20,23-30H2,1H3,(H,51,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)(H,57,64)/t39-,40-,41-,42+,43-,44-/m0/s1

>  <InChI Key>
ALXAWMVDJOHMKB-IVBFPXIYSA-N

