
 CHEMBL1170025

238240  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170025

>  <PubChem CID>
49799080

>  <Formula>
C76H123N17O20S2

>  <Molecular Weight>
1659.039000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC3=CN=CN3)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)N)O

>  <InChI Std. ID>
InChI=1S/C76H123N17O20S2/c1-37(2)23-48(86-74(110)61(44(14)95)92-69(105)52(27-41(9)10)82-63(99)47(77)30-46-32-78-36-79-46)64(100)80-43(13)62(98)81-53(31-60(96)97)68(104)84-49(24-38(3)4)65(101)83-51(26-40(7)8)67(103)90-58(35-115)72(108)91-57(34-114)71(107)85-50(25-39(5)6)66(102)89-56(33-94)70(106)87-54(28-42(11)12)75(111)93-22-18-21-59(93)73(109)88-55(76(112)113)29-45-19-16-15-17-20-45/h15-17,19-20,32,36-44,47-59,61,94-95,114-115H,18,21-31,33-35,77H2,1-14H3,(H,78,79)(H,80,100)(H,81,98)(H,82,99)(H,83,101)(H,84,104)(H,85,107)(H,86,110)(H,87,106)(H,88,109)(H,89,102)(H,90,103)(H,91,108)(H,92,105)(H,96,97)(H,112,113)/t43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1

>  <InChI Key>
CYLQZMDPLMYAJE-WUXWQJPASA-N

