
 CHEMBL421471

121124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL421471

>  <PubChem CID>
44348637

>  <Formula>
C44H54N8O13S2

>  <Molecular Weight>
967.079000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CCCCNC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)O

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CCCCNC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)O

>  <InChI Std. ID>
InChI=1S/C44H54N8O13S2/c1-66-20-18-32(41(58)51-36(24-38(54)55)43(60)50-33(39(45)56)21-26-9-3-2-4-10-26)49-42(59)35(23-28-25-47-31-12-6-5-11-30(28)31)48-37(53)13-7-8-19-46-40(57)34(52-44(61)62)22-27-14-16-29(17-15-27)67(63,64)65/h2-6,9-12,14-17,25,32-36,47,52H,7-8,13,18-24H2,1H3,(H2,45,56)(H,46,57)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,54,55)(H,61,62)(H,63,64,65)/t32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
XGDSISJPHWYUOB-XYPUQJIVSA-N

