
 CHEMBL1802377

138143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802377

>  <PubChem CID>
53363817

>  <Formula>
C51H67N11O9

>  <Molecular Weight>
978.165000

>  <IUPAC Name>
N-[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]adamantane-1-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)NCC(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)NCC(=O)NCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N

>  <InChI Std. ID>
InChI=1S/C51H67N11O9/c52-44(66)38(22-31-11-4-1-5-12-31)60-45(67)37(17-10-18-55-50(53)54)59-47(69)40(24-33-15-8-3-9-16-33)61-48(70)41(30-63)62-46(68)39(23-32-13-6-2-7-14-32)58-43(65)29-56-42(64)28-57-49(71)51-25-34-19-35(26-51)21-36(20-34)27-51/h1-9,11-16,34-41,63H,10,17-30H2,(H2,52,66)(H,56,64)(H,57,71)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,62,68)(H4,53,54,55)/t34?,35?,36?,37-,38-,39-,40-,41-,51?/m0/s1

>  <InChI Key>
FWGGWXSJJJROJY-YPZZCOPESA-N

