
 CHEMBL449091

129130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL449091

>  <PubChem CID>
44312669

>  <Formula>
C45H64N10O10

>  <Molecular Weight>
905.067000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,2S)-1-amino-1-oxohept-5-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC=CCCC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C

>  <Isomeric SMILES>
C/C=C/CC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C45H64N10O10/c1-5-6-9-18-31(40(48)60)52-44(64)34(23-27(2)3)51-39(59)26-49-41(61)35(24-29-14-10-7-11-15-29)54-45(65)36(25-30-16-12-8-13-17-30)55-43(63)33(20-22-38(47)58)53-42(62)32(50-28(4)56)19-21-37(46)57/h5-8,10-17,27,31-36H,9,18-26H2,1-4H3,(H2,46,57)(H2,47,58)(H2,48,60)(H,49,61)(H,50,56)(H,51,59)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/b6-5+/t31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
BDESPKAEHLWLOL-UVFDDTEOSA-N

