
 CHEMBL414793

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

>  <Chemical Name>
CHEMBL414793

>  <PubChem CID>
15667015

>  <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-[[(2R)-2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)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)N[C@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)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/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29(3)44(61)55-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)53-37(17-7-5-2)46(63)56-40(27-42(58)59)48(65)54-38(43(49)60)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28-29,36-40,50H,4-7,16-17,21,24-27H2,1-3H3,(H2,49,60)(H,51,62)(H,52,57)(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,58,59)(H,66,67,68)/t29-,36+,37+,38+,39+,40+/m1/s1

>  <InChI Key>
BUDVFFOVUFVRER-BAYHZAKFSA-N

