
 CHEMBL387199

142148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL387199

>  <PubChem CID>
44324594

>  <Formula>
C56H64N10O11S

>  <Molecular Weight>
1085.247000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C56H64N10O11S/c1-30(2)49(66-54(74)47(25-34-29-60-42-15-9-6-12-38(34)42)64-51(71)44(22-31-16-18-35(67)19-17-31)62-50(70)39(57)26-48(68)69)55(75)65-46(24-33-28-59-41-14-8-5-11-37(33)41)53(73)63-45(52(72)61-43(56(76)77)20-21-78-3)23-32-27-58-40-13-7-4-10-36(32)40/h4-19,27-30,39,43-47,49,58-60,67H,20-26,57H2,1-3H3,(H,61,72)(H,62,70)(H,63,73)(H,64,71)(H,65,75)(H,66,74)(H,68,69)(H,76,77)/t39-,43-,44-,45+,46+,47+,49-/m0/s1

>  <InChI Key>
CSNGNSGPJGKNGF-PEURKWGASA-N

