
 CHEMBL2369388

134137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369388

>  <PubChem CID>
73351474

>  <Formula>
C46H68N12O8

>  <Molecular Weight>
917.126000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-(3-methylbutoxy)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CCOCC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)COCCC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C46H68N12O8/c1-26(2)13-14-66-23-34(15-27(3)4)55-44(63)39(18-33-21-48-25-52-33)56-40(60)22-50-46(65)41(28(5)6)58-42(61)29(7)53-43(62)37(16-31-19-49-36-12-10-9-11-35(31)36)57-45(64)38(54-30(8)59)17-32-20-47-24-51-32/h9-12,19-21,24-29,34,37-39,41,49H,13-18,22-23H2,1-8H3,(H,47,51)(H,48,52)(H,50,65)(H,53,62)(H,54,59)(H,55,63)(H,56,60)(H,57,64)(H,58,61)/t29-,34-,37-,38-,39-,41-/m0/s1

>  <InChI Key>
BNPBRPSRBCTNQA-CIXMYUOOSA-N

