
 CHEMBL411079

136140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411079

>  <PubChem CID>
44356243

>  <Formula>
C49H63N9O11S4

>  <Molecular Weight>
1082.335000

>  <IUPAC Name>
4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzenesulfonic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)S(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)N4CSC(C4C(=O)NC(CC5=CC=CC=C5)C(=O)N)(C)C

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)S(=O)(=O)O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N4CSC([C@@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C49H63N9O11S4/c1-29(59)53-39(24-31-15-17-33(18-16-31)73(67,68)69)45(63)55-36(19-21-70-4)44(62)52-27-41(60)54-40(25-32-26-51-35-14-10-9-13-34(32)35)46(64)56-37(20-22-71-5)48(66)58-28-72-49(2,3)42(58)47(65)57-38(43(50)61)23-30-11-7-6-8-12-30/h6-18,26,36-40,42,51H,19-25,27-28H2,1-5H3,(H2,50,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,64)(H,57,65)(H,67,68,69)/t36-,37-,38-,39-,40-,42-/m0/s1

>  <InChI Key>
LLFOCGPJVJUFGJ-JWWLOPLXSA-N

