
 CHEMBL2079603

133136  0  0  0  0  0  0  0  0999 V2000
   16.1680   -0.5667    4.6359 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2079603

>  <PubChem CID>
14888709

>  <Formula>
C49H61N9O12S2

>  <Molecular Weight>
1032.198000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-[4-(carboxymethyl)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>
1.400

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)CC(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CC=C(C=C1)CC(=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)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H61N9O12S2/c1-28(59)53-38(22-30-13-15-31(16-14-30)23-42(61)62)47(68)55-35(17-19-71-2)45(66)52-27-41(60)54-39(24-32-26-51-34-12-8-7-11-33(32)34)48(69)56-36(18-20-72-3)46(67)58-40(25-43(63)64)49(70)57-37(44(50)65)21-29-9-5-4-6-10-29/h4-16,26,35-40,51H,17-25,27H2,1-3H3,(H2,50,65)(H,52,66)(H,53,59)(H,54,60)(H,55,68)(H,56,69)(H,57,70)(H,58,67)(H,61,62)(H,63,64)/t35-,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
VCPYNLLVOHQCFM-HPSWDUTRSA-N

