
 CHEMBL2372904

173177  0  0  0  0  0  0  0  0999 V2000
   14.9964    5.2655  -10.1930 C   0  0  0  0  0
   14.3539    4.4263   -9.0804 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2372904

>  <PubChem CID>
73350313

>  <Formula>
C61H80N12O18S2

>  <Molecular Weight>
1333.497000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-3-carboxy-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C5CCCN5C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C61H80N12O18S2/c1-30(2)49(61(90)91)71-58(87)45(29-93)70-55(84)40(24-34-16-18-36(75)19-17-34)65-51(80)31(3)64-53(82)42(25-35-27-63-39-14-9-8-13-37(35)39)67-54(83)41(23-33-11-6-5-7-12-33)66-57(86)44(28-92)69-56(85)43(26-48(78)79)68-59(88)46-15-10-22-73(46)60(89)50(32(4)74)72-52(81)38(62)20-21-47(76)77/h5-9,11-14,16-19,27,30-32,38,40-46,49-50,63,74-75,92-93H,10,15,20-26,28-29,62H2,1-4H3,(H,64,82)(H,65,80)(H,66,86)(H,67,83)(H,68,88)(H,69,85)(H,70,84)(H,71,87)(H,72,81)(H,76,77)(H,78,79)(H,90,91)/t31-,32+,38-,40-,41-,42-,43-,44-,45-,46+,49-,50-/m0/s1

>  <InChI Key>
DLYYRONXNNKUJL-JYDKZSAOSA-N

