
 CHEMBL58781

121126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL58781

>  <PubChem CID>
44301971

>  <Formula>
C44H59N11O7

>  <Molecular Weight>
854.026000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(3S,7R,10S,13R,16S)-13-(cyclohexylmethyl)-7-[2-(diaminomethylideneamino)ethyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCN=C(N)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C44H59N11O7/c1-26(56)50-33(21-27-11-4-2-5-12-27)39(58)54-36-25-49-38(57)32(18-19-47-44(45)46)51-41(60)35(23-29-24-48-31-16-9-8-15-30(29)31)52-40(59)34(22-28-13-6-3-7-14-28)53-42(61)37-17-10-20-55(37)43(36)62/h2,4-5,8-9,11-12,15-16,24,28,32-37,48H,3,6-7,10,13-14,17-23,25H2,1H3,(H,49,57)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,54,58)(H4,45,46,47)/t32-,33+,34-,35+,36+,37+/m1/s1

>  <InChI Key>
CDFLGDRVBOZIAS-QXXPMLATSA-N

