
 CHEMBL411271

149152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411271

>  <PubChem CID>
44346651

>  <Formula>
C53H71N9O15S

>  <Molecular Weight>
1106.259000

>  <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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N(C)C(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=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)[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)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C53H71N9O15S/c1-7-9-19-38(58-48(68)40(61-52(72)76-53(3,4)5)27-33-22-24-35(25-23-33)77-78(73,74)75)47(67)56-31-44(63)57-42(28-34-30-55-37-20-15-14-18-36(34)37)51(71)62(6)43(21-10-8-2)50(70)60-41(29-45(64)65)49(69)59-39(46(54)66)26-32-16-12-11-13-17-32/h11-18,20,22-25,30,38-43,55H,7-10,19,21,26-29,31H2,1-6H3,(H2,54,66)(H,56,67)(H,57,63)(H,58,68)(H,59,69)(H,60,70)(H,61,72)(H,64,65)(H,73,74,75)/t38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
ADFBVAUNEXEYJP-KHVQSSSXSA-N

