
 CHEMBL3798912

142146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3798912

>  <PubChem CID>
127046262

>  <Formula>
C50H69N13O10

>  <Molecular Weight>
1012.183000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C(CC5=CN=CN5)NC(=O)COCC(=O)NCCCOCCOCCOCCCN

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)[C@H](CC5=CN=CN5)NC(=O)COCC(=O)NCCCOCCOCCOCCCN

>  <InChI Std. ID>
InChI=1S/C50H69N13O10/c51-15-6-18-70-20-22-72-23-21-71-19-7-17-56-44(64)30-73-31-45(65)60-43(27-37-29-55-32-59-37)49(69)63-42(25-33-13-14-34-8-1-2-9-35(34)24-33)48(68)61-40(12-5-16-57-50(53)54)47(67)62-41(46(52)66)26-36-28-58-39-11-4-3-10-38(36)39/h1-4,8-11,13-14,24,28-29,32,40-43,58H,5-7,12,15-23,25-27,30-31,51H2,(H2,52,66)(H,55,59)(H,56,64)(H,60,65)(H,61,68)(H,62,67)(H,63,69)(H4,53,54,57)/t40-,41-,42+,43-/m0/s1

>  <InChI Key>
CVDQYXOEEAGKLB-HPYHLGIWSA-N

