
 CHEMBL117751

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL117751

>  <PubChem CID>
10557548

>  <Formula>
C44H65N11O7

>  <Molecular Weight>
860.074000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=CC=C4)NC

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CC=CC=C4)NC

>  <InChI Std. ID>
InChI=1S/C44H65N11O7/c1-27(2)23-35(39(57)53-36(25-29-26-50-31-16-8-7-15-30(29)31)40(58)52-33(43(61)62)18-11-21-49-44(46)47)54-41(59)37-19-12-22-55(37)42(60)32(17-9-10-20-45)51-38(56)34(48-3)24-28-13-5-4-6-14-28/h4-8,13-16,26-27,32-37,48,50H,9-12,17-25,45H2,1-3H3,(H,51,56)(H,52,58)(H,53,57)(H,54,59)(H,61,62)(H4,46,47,49)/t32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
ADMNULUULXZIQM-DUGSHLAESA-N

