
 CHEMBL407530

132136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407530

>  <PubChem CID>
44356079

>  <Formula>
C48H61N9O11S3

>  <Molecular Weight>
1036.248000

>  <IUPAC Name>
4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-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>
1.800

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <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)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <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)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C48H61N9O11S3/c1-29(58)52-39(25-31-15-17-33(18-16-31)71(66,67)68)45(62)54-36(19-22-69-2)44(61)51-28-42(59)53-40(26-32-27-50-35-13-8-7-12-34(32)35)46(63)55-37(20-23-70-3)48(65)57-21-9-14-41(57)47(64)56-38(43(49)60)24-30-10-5-4-6-11-30/h4-8,10-13,15-18,27,36-41,50H,9,14,19-26,28H2,1-3H3,(H2,49,60)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,55,63)(H,56,64)(H,66,67,68)/t36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
BSPMORCHLADYIU-SKGSPYGFSA-N

