
 CHEMBL508567

126128  0  0  0  0  0  0  0  0999 V2000
    6.4720   -2.1398    5.7994 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL508567

>  <PubChem CID>
5311319

>  <Formula>
C41H67N11O7

>  <Molecular Weight>
826.057000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CC=CC2=C1NC=C2)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC2=C1NC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC

>  <InChI Std. ID>
InChI=1S/C41H67N11O7/c1-24(2)22-30(39(58)59)50-37(56)33(41(3,4)5)51-35(54)29(23-26-13-9-12-25-17-20-46-32(25)26)49-36(55)31-16-11-21-52(31)38(57)28(14-7-8-18-42)48-34(53)27(45-6)15-10-19-47-40(43)44/h9,12-13,17,20,24,27-31,33,45-46H,7-8,10-11,14-16,18-19,21-23,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33+/m0/s1

>  <InChI Key>
ATSPSFUHQKFBTB-DOUURKCASA-N

