
 CHEMBL3581286

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3581286

>  <PubChem CID>
53355383

>  <Formula>
C40H60N12O7

>  <Molecular Weight>
820.997000

>  <IUPAC Name>
2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-15-[(1R)-1-hydroxyethyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C40H60N12O7/c1-4-22(2)31-36(57)48-28(13-8-18-46-40(43)44)33(54)47-27(12-7-17-45-39(41)42)34(55)49-29(21-24-15-16-25-10-5-6-11-26(25)20-24)38(59)52-19-9-14-30(52)35(56)51-32(23(3)53)37(58)50-31/h5-6,10-11,15-16,20,22-23,27-32,53H,4,7-9,12-14,17-19,21H2,1-3H3,(H,47,54)(H,48,57)(H,49,55)(H,50,58)(H,51,56)(H4,41,42,45)(H4,43,44,46)/t22-,23+,27-,28+,29-,30+,31-,32-/m0/s1

>  <InChI Key>
AKPJDWAFHQHIMW-UCGKLZBTSA-N

