
 CHEMBL2370058

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370058

>  <PubChem CID>
73356094

>  <Formula>
C45H63N11O8

>  <Molecular Weight>
886.068000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC)NC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@@H]4C(=O)N5CCC[C@H]5C(=O)NC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C45H63N11O8/c1-27(51-38(58)32(18-11-21-49-43(46)47)54-44(63)64-45(2,3)4)37(57)52-33(25-29-26-50-31-17-10-9-16-30(29)31)39(59)53-34(24-28-14-7-6-8-15-28)41(61)56-23-13-20-36(56)42(62)55-22-12-19-35(55)40(60)48-5/h6-10,14-17,26-27,32-36,50H,11-13,18-25H2,1-5H3,(H,48,60)(H,51,58)(H,52,57)(H,53,59)(H,54,63)(H4,46,47,49)/t27-,32-,33+,34-,35-,36+/m0/s1

>  <InChI Key>
GAXLHOMRDONJTO-ILHQSSGPSA-N

