
 CHEMBL412238

132135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412238

>  <PubChem CID>
10440992

>  <Formula>
C48H62N8O13S

>  <Molecular Weight>
991.127000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C48H62N8O13S/c1-5-6-15-36(52-41(57)22-19-30-17-20-33(21-18-30)69-70(66,67)68)45(62)51-28-42(58)53-39(25-32-27-50-35-16-11-10-14-34(32)35)48(65)56(4)40(23-29(2)3)47(64)55-38(26-43(59)60)46(63)54-37(44(49)61)24-31-12-8-7-9-13-31/h7-14,16-18,20-21,27,29,36-40,50H,5-6,15,19,22-26,28H2,1-4H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
CNWXJSZWVGJITL-HECCNADXSA-N

