
 CHEMBL3143146

119123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143146

>  <PubChem CID>
90663256

>  <Formula>
C45H58N8O7S

>  <Molecular Weight>
855.068000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-1-[(4R)-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-6-[(2-methylphenyl)carbamoylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)N2CSC(C2C(=O)NC(CC3=CC=CC=C3)C(=O)N)(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(CC3=CC=CC=C3)C(=O)N)(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C45H58N8O7S/c1-28-16-10-12-20-32(28)51-42(58)47-23-15-14-22-34(49-39(55)36(52-43(59)60-44(2,3)4)25-30-26-48-33-21-13-11-19-31(30)33)41(57)53-27-61-45(5,6)37(53)40(56)50-35(38(46)54)24-29-17-8-7-9-18-29/h7-13,16-21,26,34-37,48H,14-15,22-25,27H2,1-6H3,(H2,46,54)(H,49,55)(H,50,56)(H,52,59)(H2,47,51,58)/t34-,35?,36-,37+/m0/s1

>  <InChI Key>
AOSLBQLVLOJVEM-SXSGAZDGSA-N

