
 CHEMBL435199

126128  0  0  0  0  0  0  0  0999 V2000
    3.9542    9.1903    5.1625 C   0  0  0  0  0
    4.5392    7.8178    4.7893 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL435199

>  <PubChem CID>
44354121

>  <Formula>
C41H67N11O7

>  <Molecular Weight>
826.057000

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

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)49-37(56)33(41(3,4)5)50-35(54)30(22-25-23-47-29-16-9-8-13-26(25)29)48-36(55)32-17-12-20-52(32)38(57)28(44)15-11-19-46-40(45)51-34(53)27(43)14-7-6-10-18-42/h8-9,13,16,23-24,27-28,30-33,47H,6-7,10-12,14-15,17-22,42-44H2,1-5H3,(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H3,45,46,51,53)/t27-,28-,30-,31-,32-,33+/m0/s1

>  <InChI Key>
KDAYPBODTWHIKT-LWKXKDDLSA-N

