
 CHEMBL376040

166169  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL376040

>  <PubChem CID>
44274037

>  <Formula>
C58H78N12O18

>  <Molecular Weight>
1231.328000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O

>  <InChI Std. ID>
InChI=1S/C58H78N12O18/c1-30(2)47(55(84)61-28-45(75)63-42(29-71)53(82)64-38(21-22-46(76)77)51(80)62-31(3)49(78)67-41(58(87)88)26-34-14-9-6-10-15-34)68-52(81)39(27-44(60)74)65-56(85)48(32(4)72)69-54(83)43-16-11-23-70(43)57(86)40(25-33-12-7-5-8-13-33)66-50(79)37(59)24-35-17-19-36(73)20-18-35/h5-10,12-15,17-20,30-32,37-43,47-48,71-73H,11,16,21-29,59H2,1-4H3,(H2,60,74)(H,61,84)(H,62,80)(H,63,75)(H,64,82)(H,65,85)(H,66,79)(H,67,78)(H,68,81)(H,69,83)(H,76,77)(H,87,88)/t31-,32+,37-,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1

>  <InChI Key>
AELFDJJEWJFRCY-TWXQROBUSA-N

