
 CHEMBL412753

164167  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412753

>  <PubChem CID>
44296608

>  <Formula>
C55H78N12O17S2

>  <Molecular Weight>
1243.416000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-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-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-5.7

>  <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(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=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=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)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/C55H78N12O17S2/c1-27(2)44(55(83)84)65-52(80)40(26-86)64-48(76)36(21-29-13-15-31(69)16-14-29)60-47(75)35(11-6-7-19-56)59-49(77)37(22-30-24-58-34-10-5-4-9-32(30)34)61-51(79)39(25-85)63-50(78)38(23-43(72)73)62-53(81)41-12-8-20-67(41)54(82)45(28(3)68)66-46(74)33(57)17-18-42(70)71/h4-5,9-10,13-16,24,27-28,33,35-41,44-45,58,68-69,85-86H,6-8,11-12,17-23,25-26,56-57H2,1-3H3,(H,59,77)(H,60,75)(H,61,79)(H,62,81)(H,63,78)(H,64,76)(H,65,80)(H,66,74)(H,70,71)(H,72,73)(H,83,84)/t28-,33+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1

>  <InChI Key>
ADPVHKPBVUVHRH-UXJOBGAXSA-N

