
 CHEMBL3361404

114115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3361404

>  <PubChem CID>
118724964

>  <Formula>
C41H56N6O10S

>  <Molecular Weight>
824.991000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
CC(C)C[C@H](/C=C/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)CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N

>  <InChI Std. ID>
InChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-16,26,29-33H,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b16-11+/t29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
MMGMPBHKVDMGED-SEBHWXEDSA-N

