
 CHEMBL263488

216222  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263488

>  <PubChem CID>
44323286

>  <Formula>
C81H106ClN15O13

>  <Molecular Weight>
1533.281000

>  <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-(propanoylamino)phenyl]propanoyl]amino]-3-[4-(propanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(1R)-1-aminoethyl]pyrrolidine-2-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCC(=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)CC)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>
CCC(=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)CC)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/C81H106ClN15O13/c1-9-71(100)88-60-32-25-53(26-33-60)42-66(75(104)91-63(39-48(3)4)73(102)90-62(20-13-14-37-85-49(5)6)81(110)97-38-16-21-70(97)80(109)86-50(7)83)93-77(106)67(43-54-27-34-61(35-28-54)89-72(101)10-2)95-79(108)69(47-98)96-78(107)68(45-56-17-15-36-84-46-56)94-76(105)65(41-52-23-30-59(82)31-24-52)92-74(103)64(87-51(8)99)44-55-22-29-57-18-11-12-19-58(57)40-55/h11-12,15,17-19,22-36,40,46,48-50,62-70,85,98H,9-10,13-14,16,20-21,37-39,41-45,47,83H2,1-8H3,(H,86,109)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,91,104)(H,92,103)(H,93,106)(H,94,105)(H,95,108)(H,96,107)/t50-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1

>  <InChI Key>
BWPCYKIWDAEZES-OUPPYNCOSA-N

