
 CHEMBL178959

133136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL178959

>  <PubChem CID>
14991677

>  <Formula>
C44H69N11O9

>  <Molecular Weight>
896.104000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=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]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C44H69N11O9/c1-6-7-17-29(35(45)56)50-37(58)33-20-13-24-54(33)41(62)34-21-14-25-55(34)40(61)31(26-28-15-9-8-10-16-28)51-38(59)32-19-12-23-53(32)39(60)27(2)49-36(57)30(18-11-22-48-42(46)47)52-43(63)64-44(3,4)5/h8-10,15-16,27,29-34H,6-7,11-14,17-26H2,1-5H3,(H2,45,56)(H,49,57)(H,50,58)(H,51,59)(H,52,63)(H4,46,47,48)/t27-,29-,30-,31-,32+,33-,34+/m0/s1

>  <InChI Key>
GOJSZZPTJHFAIA-BIKSFPIXSA-N

