
 CHEMBL303295

124127  0  0  0  0  0  0  0  0999 V2000
   10.6968    9.5497   -2.5631 C   0  0  0  0  0
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    6.8674    6.1043   -1.9941 C   0  0  0  0  0
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    6.2504    2.3054    2.6492 N   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL303295

>  <PubChem CID>
44306268

>  <Formula>
C43H62N12O7

>  <Molecular Weight>
859.046000

>  <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-[[(4R)-2-methylheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC(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>
CCC[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](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/C43H62N12O7/c1-8-11-29(14-24(2)3)52-41(60)36(17-31-20-45-23-49-31)53-37(57)21-47-43(62)38(25(4)5)55-39(58)26(6)50-40(59)34(15-28-18-46-33-13-10-9-12-32(28)33)54-42(61)35(51-27(7)56)16-30-19-44-22-48-30/h9-10,12-13,18-20,22-26,29,34-36,38,46H,8,11,14-17,21H2,1-7H3,(H,44,48)(H,45,49)(H,47,62)(H,50,59)(H,51,56)(H,52,60)(H,53,57)(H,54,61)(H,55,58)/t26-,29+,34-,35-,36-,38-/m0/s1

>  <InChI Key>
SNIFLSAJCDXIOR-COCLTQGLSA-N

