
 CHEMBL2370056

134139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370056

>  <PubChem CID>
14991668

>  <Formula>
C51H65N9O9

>  <Molecular Weight>
948.135000

>  <IUPAC Name>
benzyl (4R)-4-amino-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCC(=O)OCC6=CC=CC=C6)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)OCC6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C51H65N9O9/c1-3-4-20-39(45(53)62)56-49(66)42-22-13-26-59(42)51(68)43-23-14-27-60(43)50(67)41(28-33-15-7-5-8-16-33)58-48(65)40(29-35-30-54-38-21-12-11-19-36(35)38)57-46(63)32(2)55-47(64)37(52)24-25-44(61)69-31-34-17-9-6-10-18-34/h5-12,15-19,21,30,32,37,39-43,54H,3-4,13-14,20,22-29,31,52H2,1-2H3,(H2,53,62)(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t32-,37+,39-,40+,41-,42-,43+/m0/s1

>  <InChI Key>
HQXYCDLLHZQMSJ-OVNTZRKFSA-N

