
 CHEMBL223642

132135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL223642

>  <PubChem CID>
11286085

>  <Formula>
C46H64N10O12

>  <Molecular Weight>
949.076000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C4CCCN4

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H]4CCCN4)O

>  <InChI Std. ID>
InChI=1S/C46H64N10O12/c1-25(2)37(54-43(65)33(23-36(59)60)53-46(68)38(27(4)57)55-41(63)30-17-11-19-48-30)45(67)49-24-35(58)56-20-12-18-34(56)44(66)52-32(22-29-15-9-6-10-16-29)42(64)50-26(3)40(62)51-31(39(47)61)21-28-13-7-5-8-14-28/h5-10,13-16,25-27,30-34,37-38,48,57H,11-12,17-24H2,1-4H3,(H2,47,61)(H,49,67)(H,50,64)(H,51,62)(H,52,66)(H,53,68)(H,54,65)(H,55,63)(H,59,60)/t26-,27+,30-,31-,32-,33-,34-,37-,38-/m0/s1

>  <InChI Key>
DEFKZRVDAFGGJP-LFCJLEJMSA-N

