
 CHEMBL2370122

132135  0  0  0  0  0  0  0  0999 V2000
   14.3139   -1.3385    5.1874 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2370122

>  <PubChem CID>
73350051

>  <Formula>
C47H59N9O14S3

>  <Molecular Weight>
1070.218000

>  <IUPAC Name>
(3S)-3-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-sulfooxyphenyl)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>
1.000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

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

>  <InChI Std. ID>
InChI=1S/C47H59N9O14S3/c1-27(57)51-37(22-29-13-15-31(16-14-29)70-73(67,68)69)45(64)53-34(17-19-71-2)43(62)50-26-40(58)52-38(23-30-25-49-33-12-8-7-11-32(30)33)46(65)54-35(18-20-72-3)44(63)56-39(24-41(59)60)47(66)55-36(42(48)61)21-28-9-5-4-6-10-28/h4-16,25,34-39,49H,17-24,26H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,59,60)(H,67,68,69)/t34-,35-,36+,37+,38+,39+/m1/s1

>  <InChI Key>
RAGVOFDQBXZYNT-ZDEACVEBSA-N

