
 CHEMBL2370050

129131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370050

>  <PubChem CID>
14991660

>  <Formula>
C42H67N11O9

>  <Molecular Weight>
870.066000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C42H67N11O9/c1-7-8-17-28(33(43)54)49-37(58)31-19-13-22-52(31)39(60)32-20-14-23-53(32)38(59)30(24-27-15-10-9-11-16-27)50-35(56)26(3)47-34(55)25(2)48-36(57)29(18-12-21-46-40(44)45)51-41(61)62-42(4,5)6/h9-11,15-16,25-26,28-32H,7-8,12-14,17-24H2,1-6H3,(H2,43,54)(H,47,55)(H,48,57)(H,49,58)(H,50,56)(H,51,61)(H4,44,45,46)/t25-,26+,28-,29-,30-,31-,32+/m0/s1

>  <InChI Key>
GFFXAFNYOGVKHB-HWWPPXSWSA-N

