
 CHEMBL437988

123126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL437988

>  <PubChem CID>
44417123

>  <Formula>
C46H61ClN8O7

>  <Molecular Weight>
873.493000

>  <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-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CCC(C(=O)NC(CC1=CC(=CC=C1)Cl)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN)NC(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC(C)CC[C@H](C(=O)N[C@H](CC1=CC(=CC=C1)Cl)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C46H61ClN8O7/c1-29(2)21-22-35(42(58)54-39(28-33-17-10-18-34(47)25-33)44(60)53-37(41(49)57)26-31-13-6-4-7-14-31)51-45(61)40-20-12-24-55(40)46(62)36(19-11-23-48)52-43(59)38(50-30(3)56)27-32-15-8-5-9-16-32/h4-10,13-18,25,29,35-40H,11-12,19-24,26-28,48H2,1-3H3,(H2,49,57)(H,50,56)(H,51,61)(H,52,59)(H,53,60)(H,54,58)/t35-,36+,37-,38+,39-,40+/m1/s1

>  <InChI Key>
BHQCOCRDXJJLSZ-NZAXLHQQSA-N

