
 CHEMBL327457

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL327457

>  <PubChem CID>
44324629

>  <Formula>
C48H59N9O10S

>  <Molecular Weight>
954.113000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)CNC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C48H59N9O10S/c1-27(2)19-37(45(63)54-36(48(66)67)17-18-68-3)53-41(58)26-52-44(62)39(21-29-24-50-34-15-9-7-13-31(29)34)57-46(64)38(20-28-11-5-4-6-12-28)56-47(65)40(55-43(61)33(49)23-42(59)60)22-30-25-51-35-16-10-8-14-32(30)35/h4-16,24-25,27,33,36-40,50-51H,17-23,26,49H2,1-3H3,(H,52,62)(H,53,58)(H,54,63)(H,55,61)(H,56,65)(H,57,64)(H,59,60)(H,66,67)/t33-,36-,37-,38-,39+,40+/m0/s1

>  <InChI Key>
DTDJSCVMRMPHSY-YAQHVWCZSA-N

