
 CHEMBL385561

126131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385561

>  <PubChem CID>
44417402

>  <Formula>
C47H59N13O7

>  <Molecular Weight>
918.073000

>  <IUPAC Name>
(2S,5R,8S,16S)-16-acetamido-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-[4-(diaminomethylideneamino)butyl]-2-(1H-imidazol-5-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,13,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)NC1CCC(=O)NCCCC(N(C(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCCN=C(N)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H]1CCC(=O)NCCC[C@H](N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCCN=C(N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C47H59N13O7/c1-28(61)56-36-16-17-41(62)52-19-8-13-40(45(66)57-37(42(48)63)23-32-25-54-35-12-5-4-11-34(32)35)60(20-7-6-18-53-47(49)50)46(67)39(22-29-14-15-30-9-2-3-10-31(30)21-29)59-44(65)38(58-43(36)64)24-33-26-51-27-55-33/h2-5,9-12,14-15,21,25-27,36-40,54H,6-8,13,16-20,22-24H2,1H3,(H2,48,63)(H,51,55)(H,52,62)(H,56,61)(H,57,66)(H,58,64)(H,59,65)(H4,49,50,53)/t36-,37-,38-,39+,40-/m0/s1

>  <InChI Key>
AULGFKPDQPFEDA-SCVWNAOWSA-N

