
 CHEMBL7610

110115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL7610

>  <PubChem CID>
10819322

>  <Formula>
C44H51Cl2N9O4

>  <Molecular Weight>
840.851000

>  <IUPAC Name>
(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC2=CC=CC=C2)NC(=O)NC3=CC4=C(C=C3)C(=CN4CC5=C(C=CC=C5Cl)Cl)CN6CCCC6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2=CC=CC=C2)NC(=O)NC3=CC4=C(C=C3)C(=CN4CC5=C(C=CC=C5Cl)Cl)CN6CCCC6

>  <InChI Std. ID>
InChI=1S/C44H51Cl2N9O4/c1-59-33-17-14-29(15-18-33)23-39(42(57)52-38(13-8-20-49-43(47)48)41(56)50-25-30-9-3-2-4-10-30)53-44(58)51-32-16-19-34-31(26-54-21-5-6-22-54)27-55(40(34)24-32)28-35-36(45)11-7-12-37(35)46/h2-4,7,9-12,14-19,24,27,38-39H,5-6,8,13,20-23,25-26,28H2,1H3,(H,50,56)(H,52,57)(H4,47,48,49)(H2,51,53,58)/t38-,39-/m0/s1

>  <InChI Key>
BCXNFSKGOXTNLM-YDAXCOIMSA-N

