
 CHEMBL413066

222228  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413066

>  <PubChem CID>
44323285

>  <Formula>
C83H110ClN15O13

>  <Molecular Weight>
1561.335000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(butanoylamino)phenyl]propanoyl]amino]-3-[4-(butanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(1R)-1-aminoethyl]pyrrolidine-2-carboxamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCCC(=O)NC1=CC=C(C=C1)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N2CCCC2C(=O)NC(C)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)CCC)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <Isomeric SMILES>
CCCC(=O)NC1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)CCC)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C83H110ClN15O13/c1-9-17-73(102)90-62-34-27-55(28-35-62)44-68(77(106)93-65(41-50(3)4)75(104)92-64(22-13-14-39-87-51(5)6)83(112)99-40-16-23-72(99)82(111)88-52(7)85)95-79(108)69(45-56-29-36-63(37-30-56)91-74(103)18-10-2)97-81(110)71(49-100)98-80(109)70(47-58-19-15-38-86-48-58)96-78(107)67(43-54-25-32-61(84)33-26-54)94-76(105)66(89-53(8)101)46-57-24-31-59-20-11-12-21-60(59)42-57/h11-12,15,19-21,24-38,42,48,50-52,64-72,87,100H,9-10,13-14,16-18,22-23,39-41,43-47,49,85H2,1-8H3,(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,110)(H,98,109)/t52-,64+,65+,66-,67-,68-,69+,70-,71+,72+/m1/s1

>  <InChI Key>
AAFXPTHOFJAXJB-CEUPRWEVSA-N

