
 CHEMBL3759981

108112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3759981

>  <PubChem CID>
127026455

>  <Formula>
C43H51N7O7

>  <Molecular Weight>
777.923000

>  <IUPAC Name>
(2R,5S,8S,16R)-16-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-benzyl-2-(naphthalen-2-ylmethyl)-3,6,10,17-tetraoxo-1,4,7,11-tetrazacycloheptadecane-8-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC2CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC2=O)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)C(=O)N)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)C(=O)N)N)C)O

>  <InChI Std. ID>
InChI=1S/C43H51N7O7/c1-25-18-31(51)19-26(2)32(25)23-33(44)40(54)47-34-14-8-9-17-46-38(52)24-35(39(45)53)48-42(56)36(21-27-10-4-3-5-11-27)50-43(57)37(49-41(34)55)22-28-15-16-29-12-6-7-13-30(29)20-28/h3-7,10-13,15-16,18-20,33-37,51H,8-9,14,17,21-24,44H2,1-2H3,(H2,45,53)(H,46,52)(H,47,54)(H,48,56)(H,49,55)(H,50,57)/t33-,34+,35-,36-,37+/m0/s1

>  <InChI Key>
ADGBJGBZINGZOT-DUQWPARQSA-N

