
 CHEMBL435777

125130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL435777

>  <PubChem CID>
44302231

>  <Formula>
C45H63N11O6

>  <Molecular Weight>
854.070000

>  <IUPAC Name>
(2S)-2-amino-N-[(3S,10R,13S,16R,19S)-16-(cyclohexylmethyl)-10-[2-(diaminomethylideneamino)ethyl]-13-(1H-indol-3-ylmethyl)-2,9,12,15,18-pentaoxo-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl]-3-phenylpropanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N3CCCC3C(=O)N2)NC(=O)C(CC4=CC=CC=C4)N)CCN=C(N)N)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1CCC(CC1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCC[C@@H](C(=O)N3CCC[C@H]3C(=O)N2)NC(=O)[C@H](CC4=CC=CC=C4)N)CCN=C(N)N)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34+,35-,36+,37-,38-/m0/s1

>  <InChI Key>
AGJLQWICTGRNHX-AEYODTTDSA-N

