
 CHEMBL410759

121121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL410759

>  <PubChem CID>
44433867

>  <Formula>
C37H64N12O8

>  <Molecular Weight>
804.995000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-methylpentanamide

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC=NC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=NC=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C37H64N12O8/c1-7-21(5)29(31(39)52)48-35(56)27(17-23-11-14-42-15-12-23)47-33(54)25(10-9-13-43-37(40)41)45-28(51)18-44-36(57)30(22(6)8-2)49-34(55)26(16-20(3)4)46-32(53)24(38)19-50/h11-12,14-15,20-22,24-27,29-30,50H,7-10,13,16-19,38H2,1-6H3,(H2,39,52)(H,44,57)(H,45,51)(H,46,53)(H,47,54)(H,48,56)(H,49,55)(H4,40,41,43)/t21-,22-,24-,25-,26-,27-,29-,30-/m0/s1

>  <InChI Key>
ITJNMJWZTWSUOQ-PTYPHENBSA-N

