
 CHEMBL42224

107110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL42224

>  <PubChem CID>
44290276

>  <Formula>
C38H53FN10O5

>  <Molecular Weight>
748.905000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[(1S)-1-(2,3-diaminopropanoylamino)-2-(4-fluorophenyl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CC=C(C=C2)F)NC(=O)C(CN)N)C(=O)NC(CC3CCCCC3)C(=O)NC(CCCN=C(N)N)C(=O)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC2=CC=C(C=C2)F)NC(=O)C(CN)N)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C38H53FN10O5/c1-23-32(49-37(54-23)31(48-33(50)28(41)21-40)20-25-14-16-27(39)17-15-25)36(53)47-30(19-24-9-4-2-5-10-24)35(52)46-29(13-8-18-44-38(42)43)34(51)45-22-26-11-6-3-7-12-26/h3,6-7,11-12,14-17,24,28-31H,2,4-5,8-10,13,18-22,40-41H2,1H3,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H4,42,43,44)/t28?,29-,30-,31-/m0/s1

>  <InChI Key>
AYKLXLKHNRTGOK-BQFSGGQZSA-N

