
 CHEMBL1802423

154156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802423

>  <PubChem CID>
53363188

>  <Formula>
C52H77N15O10

>  <Molecular Weight>
1072.283000

>  <IUPAC Name>
(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]hexanamide

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C52H77N15O10/c53-24-12-10-21-36(55)46(72)63-37(22-11-13-25-54)47(73)61-30-43(69)60-31-44(70)62-40(28-34-17-6-2-7-18-34)49(75)67-42(32-68)51(77)66-41(29-35-19-8-3-9-20-35)50(76)64-38(23-14-26-59-52(57)58)48(74)65-39(45(56)71)27-33-15-4-1-5-16-33/h1-9,15-20,36-42,68H,10-14,21-32,53-55H2,(H2,56,71)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H4,57,58,59)/t36-,37-,38-,39-,40-,41-,42-/m0/s1

>  <InChI Key>
ONVXHHSYOAZVAC-FVMQRRFMSA-N

