
 CHEMBL217424

141144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL217424

>  <PubChem CID>
73351327

>  <Formula>
C51H69N7O13S

>  <Molecular Weight>
1020.209000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-6-phenoxyhexanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C51H69N7O13S/c1-6-8-20-40(56-48(64)42(58-50(66)71-51(3,4)5)28-33-23-25-37(26-24-33)72(67,68)69)46(62)53-32-44(59)55-43(29-34-31-52-39-22-14-13-19-38(34)39)49(65)57-41(21-9-7-2)47(63)54-35(30-45(60)61)16-15-27-70-36-17-11-10-12-18-36/h10-14,17-19,22-26,31,35,40-43,52H,6-9,15-16,20-21,27-30,32H2,1-5H3,(H,53,62)(H,54,63)(H,55,59)(H,56,64)(H,57,65)(H,58,66)(H,60,61)(H,67,68,69)/t35-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
CWCIEGCNXSWALH-QDXAIQOISA-N

