
 CHEMBL409045

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL409045

>  <PubChem CID>
44417117

>  <Formula>
C48H63N9O7

>  <Molecular Weight>
878.088000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-aminopentanoyl]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C4CCCN4C(=O)C(CCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C

>  <Isomeric SMILES>
CC(C)CC[C@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C48H63N9O7/c1-30(2)22-23-37(44(60)56-41(28-34-29-51-36-19-11-10-18-35(34)36)46(62)55-39(43(50)59)26-32-14-6-4-7-15-32)53-47(63)42-21-13-25-57(42)48(64)38(20-12-24-49)54-45(61)40(52-31(3)58)27-33-16-8-5-9-17-33/h4-11,14-19,29-30,37-42,51H,12-13,20-28,49H2,1-3H3,(H2,50,59)(H,52,58)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/t37-,38+,39-,40+,41-,42+/m1/s1

>  <InChI Key>
CPEOAVXCFOOQLL-YPFSONEJSA-N

