
 CHEMBL268600

130132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268600

>  <PubChem CID>
44264131

>  <Formula>
C42H71N11O6

>  <Molecular Weight>
826.101000

>  <IUPAC Name>
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)C(CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NCC(CCCN=C(N)N)N

>  <Isomeric SMILES>
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NC[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C42H71N11O6/c1-7-59-40(58)33(22-26(2)3)51-38(56)35(42(4,5)6)52-36(54)32(23-27-24-48-30-16-9-8-15-29(27)30)50-37(55)34-18-13-21-53(34)39(57)31(17-10-11-19-43)49-25-28(44)14-12-20-47-41(45)46/h8-9,15-16,24,26,28,31-35,48-49H,7,10-14,17-23,25,43-44H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)(H4,45,46,47)/t28-,31-,32-,33-,34+,35+/m0/s1

>  <InChI Key>
VIQMOELTQCVDEP-PYRHRAGMSA-N

