
 CHEMBL257921

143145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL257921

>  <PubChem CID>
44456187

>  <Formula>
C49H72N14O8

>  <Molecular Weight>
985.205000

>  <IUPAC Name>
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]benzamide

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C49H72N14O8/c1-3-30(2)40(47(71)58-35(41(51)65)18-10-11-25-50)63-44(68)37(20-13-27-57-49(54)55)60-45(69)39(29-32-21-23-34(64)24-22-32)62-46(70)38(28-31-14-6-4-7-15-31)61-43(67)36(19-12-26-56-48(52)53)59-42(66)33-16-8-5-9-17-33/h4-9,14-17,21-24,30,35-40,64H,3,10-13,18-20,25-29,50H2,1-2H3,(H2,51,65)(H,58,71)(H,59,66)(H,60,69)(H,61,67)(H,62,70)(H,63,68)(H4,52,53,56)(H4,54,55,57)/t30-,35-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
OBDOGETZOBOLDY-GCFINZEGSA-N

