
 CHEMBL2158955

126130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2158955

>  <PubChem CID>
71451409

>  <Formula>
C47H61N9O8S

>  <Molecular Weight>
912.120000

>  <IUPAC Name>
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <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=CNC3=CC=CC=C32)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)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=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C47H61N9O8S/c1-28(2)22-37(44(61)53-36(42(49)59)19-21-65-3)52-41(58)27-51-43(60)38(24-29-10-5-4-6-11-29)54-45(62)39(25-31-26-50-35-13-8-7-12-33(31)35)55-46(63)40-14-9-20-56(40)47(64)34(48)23-30-15-17-32(57)18-16-30/h4-8,10-13,15-18,26,28,34,36-40,50,57H,9,14,19-25,27,48H2,1-3H3,(H2,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,63)/t34-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
ACGXKOXXJWJWLJ-WUUXXMBLSA-N

