
 CHEMBL3799563

136139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3799563

>  <PubChem CID>
127047913

>  <Formula>
C46H67N13O10

>  <Molecular Weight>
962.123000

>  <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-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)C(CC4=CN=CN4)NC(=O)COCC(=O)NCCCOCCOCCOCCCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COCC(=O)NCCCOCCOCCOCCCN

>  <InChI Std. ID>
InChI=1S/C46H67N13O10/c47-14-7-17-66-19-21-68-22-20-67-18-8-16-52-40(60)28-69-29-41(61)56-39(25-33-27-51-30-55-33)45(65)59-38(23-31-9-2-1-3-10-31)44(64)57-36(13-6-15-53-46(49)50)43(63)58-37(42(48)62)24-32-26-54-35-12-5-4-11-34(32)35/h1-5,9-12,26-27,30,36-39,54H,6-8,13-25,28-29,47H2,(H2,48,62)(H,51,55)(H,52,60)(H,56,61)(H,57,64)(H,58,63)(H,59,65)(H4,49,50,53)/t36-,37-,38+,39-/m0/s1

>  <InChI Key>
AQJDAJIMJIJQME-RUPCYPOASA-N

