
 CHEMBL538131

175180  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL538131

>  <PubChem CID>
44233184

>  <Formula>
C64H80F6N10O15

>  <Molecular Weight>
1343.389000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C(C)NC(=O)C(CC6=CC=C(C=C6)O)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC6=CC=C(C=C6)O)N

>  <InChI Std. ID>
InChI=1S/C64H80F6N10O15/c1-5-6-15-45(77-60(92)47(25-35-12-8-7-9-13-35)76-51(83)30-74-55(87)34(4)75-56(88)43(71)24-36-17-19-41(82)20-18-36)58(90)80-49(32-94-62-54(86)53(85)52(84)50(31-81)95-62)61(93)78-46(21-33(2)3)59(91)79-48(26-38-29-72-44-16-11-10-14-42(38)44)57(89)73-28-37-22-39(63(65,66)67)27-40(23-37)64(68,69)70/h7-14,16-20,22-23,27,29,33-34,43,45-50,52-54,62,72,81-82,84-86H,5-6,15,21,24-26,28,30-32,71H2,1-4H3,(H,73,89)(H,74,87)(H,75,88)(H,76,83)(H,77,92)(H,78,93)(H,79,91)(H,80,90)/t34-,43+,45+,46+,47+,48+,49+,50-,52-,53+,54-,62-/m1/s1

>  <InChI Key>
BLKHBPBPTMODSH-RAWAAWEYSA-N

