
 CHEMBL237968

122122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL237968

>  <PubChem CID>
44433874

>  <Formula>
C38H64IN11O8

>  <Molecular Weight>
929.903000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)I)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)I)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C38H64IN11O8/c1-7-21(5)30(32(41)53)49-36(57)28(17-23-11-13-24(39)14-12-23)48-34(55)26(10-9-15-44-38(42)43)46-29(52)18-45-37(58)31(22(6)8-2)50-35(56)27(16-20(3)4)47-33(54)25(40)19-51/h11-14,20-22,25-28,30-31,51H,7-10,15-19,40H2,1-6H3,(H2,41,53)(H,45,58)(H,46,52)(H,47,54)(H,48,55)(H,49,57)(H,50,56)(H4,42,43,44)/t21-,22-,25-,26-,27-,28-,30-,31-/m0/s1

>  <InChI Key>
IEAAVOQUQXAYQJ-LCEIJQIJSA-N

