
 CHEMBL134481

132133  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL134481

>  <PubChem CID>
10102362

>  <Formula>
C44H66N10O11S

>  <Molecular Weight>
943.131000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C44H66N10O11S/c1-26(2)20-31(41(62)50-30(38(47)59)17-19-66-3)49-36(56)24-48-40(61)32(21-27-12-6-4-7-13-27)52-42(63)33(22-28-14-8-5-9-15-28)53-44(65)35(25-55)54-43(64)34(23-37(57)58)51-39(60)29(46)16-10-11-18-45/h4-9,12-15,26,29-35,55H,10-11,16-25,45-46H2,1-3H3,(H2,47,59)(H,48,61)(H,49,56)(H,50,62)(H,51,60)(H,52,63)(H,53,65)(H,54,64)(H,57,58)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
NQIPNEISCKYLGD-POFDKVPJSA-N

