
 CHEMBL236457

121120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL236457

>  <PubChem CID>
44433968

>  <Formula>
C35H67N11O8

>  <Molecular Weight>
769.990000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N

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

>  <InChI Std. ID>
InChI=1S/C35H67N11O8/c1-9-21(8)28(46-33(53)26(15-20(6)7)44-30(50)22(36)17-47)34(54)41-16-27(48)42-23(11-10-12-40-35(38)39)31(51)45-25(14-19(4)5)32(52)43-24(29(37)49)13-18(2)3/h18-26,28,47H,9-17,36H2,1-8H3,(H2,37,49)(H,41,54)(H,42,48)(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H4,38,39,40)/t21-,22-,23-,24-,25-,26-,28-/m0/s1

>  <InChI Key>
ADPDVISIPFBHFE-FNARAVPISA-N

