
 CHEMBL2079601

135139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2079601

>  <PubChem CID>
14888722

>  <Formula>
C49H61N13O10S2

>  <Molecular Weight>
1056.228000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-[4-(2H-tetrazol-5-ylmethyl)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)CC2=NNN=N2)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CC=C(C=C1)CC2=NNN=N2)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H61N13O10S2/c1-28(63)53-38(22-30-13-15-31(16-14-30)23-41-59-61-62-60-41)47(70)55-35(17-19-73-2)45(68)52-27-42(64)54-39(24-32-26-51-34-12-8-7-11-33(32)34)48(71)56-36(18-20-74-3)46(69)58-40(25-43(65)66)49(72)57-37(44(50)67)21-29-9-5-4-6-10-29/h4-16,26,35-40,51H,17-25,27H2,1-3H3,(H2,50,67)(H,52,68)(H,53,63)(H,54,64)(H,55,70)(H,56,71)(H,57,72)(H,58,69)(H,65,66)(H,59,60,61,62)/t35-,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
JGKCWFOANMYOKQ-HPSWDUTRSA-N

