
 CHEMBL3736313

116117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3736313

>  <PubChem CID>
10350626

>  <Formula>
C40H56N8O11S

>  <Molecular Weight>
856.993000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C40H56N8O11S/c1-23(2)17-28(37(56)45-27(35(42)54)15-16-60-4)44-32(49)22-43-39(58)31(19-25-13-9-6-10-14-25)48(3)40(59)30(18-24-11-7-5-8-12-24)47-38(57)29(21-34(52)53)46-36(55)26(41)20-33(50)51/h5-14,23,26-31H,15-22,41H2,1-4H3,(H2,42,54)(H,43,58)(H,44,49)(H,45,56)(H,46,55)(H,47,57)(H,50,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
AROLDLHQISJYPT-HPMAGDRPSA-N

