
 CHEMBL3735405

102107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3735405

>  <PubChem CID>
127035718

>  <Formula>
C42H46Cl2N8O4

>  <Molecular Weight>
797.782000

>  <IUPAC Name>
(2S)-4-amino-N-[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-5-yl]carbamoylamino]acetyl]amino]butanamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)CC2=CN(C3=C2C=C(C=C3)NC(=O)NCC(=O)NC(CCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC2=CN(C3=C2C=C(C=C3)NC(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl

>  <InChI Std. ID>
InChI=1S/C42H46Cl2N8O4/c43-34-14-9-15-35(44)33(34)27-52-26-29(25-51-20-7-8-21-51)32-23-31(16-17-38(32)52)48-42(56)46-24-39(53)49-36(18-19-45)40(54)50-37(22-28-10-3-1-4-11-28)41(55)47-30-12-5-2-6-13-30/h1-6,9-17,23,26,36-37H,7-8,18-22,24-25,27,45H2,(H,47,55)(H,49,53)(H,50,54)(H2,46,48,56)/t36-,37+/m0/s1

>  <InChI Key>
AEPYHZVGPHKQKE-PQQNNWGCSA-N

