
 CHEMBL266666

168171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL266666

>  <PubChem CID>
44273362

>  <Formula>
C59H81N11O17

>  <Molecular Weight>
1216.357000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]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>
-1.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <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(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O

>  <InChI Std. ID>
InChI=1S/C59H81N11O17/c1-31(2)47(56(83)61-29-45(74)63-43(30-71)54(81)64-40(23-24-46(75)76)52(79)62-33(5)50(77)66-42(59(86)87)28-36-16-11-8-12-17-36)67-53(80)41(27-35-14-9-7-10-15-35)65-57(84)49(34(6)72)69-55(82)44-18-13-25-70(44)58(85)48(32(3)4)68-51(78)39(60)26-37-19-21-38(73)22-20-37/h7-12,14-17,19-22,31-34,39-44,47-49,71-73H,13,18,23-30,60H2,1-6H3,(H,61,83)(H,62,79)(H,63,74)(H,64,81)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,82)(H,75,76)(H,86,87)/t33-,34+,39-,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1

>  <InChI Key>
CTGMJQDDJBZZNI-YLIDCARASA-N

