
 CHEMBL367552

123124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL367552

>  <PubChem CID>
44384693

>  <Formula>
C38H65N13O7

>  <Molecular Weight>
816.022000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C38H65N13O7/c1-5-22(4)30(35(57)48-27(31(40)53)19-21(2)3)50-33(55)28(20-23-12-14-24(52)15-13-23)49-34(56)29-11-8-18-51(29)36(58)26(10-7-17-46-38(43)44)47-32(54)25(39)9-6-16-45-37(41)42/h12-15,21-22,25-30,52H,5-11,16-20,39H2,1-4H3,(H2,40,53)(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H4,41,42,45)(H4,43,44,46)/t22-,25+,26+,27+,28+,29+,30+/m1/s1

>  <InChI Key>
KBAKOVWXOWLWJJ-CSJNAZMVSA-N

