
 CHEMBL405647

125130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405647

>  <PubChem CID>
44417130

>  <Formula>
C46H63N9O7

>  <Molecular Weight>
854.066000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-9-(3-aminopropyl)-15-(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>
3.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <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)CCCN

>  <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)CCCN

>  <InChI Std. ID>
InChI=1S/C46H63N9O7/c1-29(56)50-37(25-30-13-4-2-5-14-30)42(58)52-36-20-11-23-48-41(57)35(19-10-22-47)51-44(60)39(27-32-28-49-34-18-9-8-17-33(32)34)53-43(59)38(26-31-15-6-3-7-16-31)54-45(61)40-21-12-24-55(40)46(36)62/h2,4-5,8-9,13-14,17-18,28,31,35-40,49H,3,6-7,10-12,15-16,19-27,47H2,1H3,(H,48,57)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)/t35-,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
CIIGSGJRNUYBBN-HPSWDUTRSA-N

