
 CHEMBL347948

117120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL347948

>  <PubChem CID>
44366010

>  <Formula>
C43H57N7O10

>  <Molecular Weight>
831.968000

>  <IUPAC Name>
(3R)-3-[[(2R)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2R,3S)-1-[[(2R,3S)-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H](C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C43H57N7O10/c1-6-24(3)36(40(56)47-33(43(59)60)21-28-23-44-30-17-12-11-16-29(28)30)49-41(57)37(25(4)7-2)48-38(54)31(22-35(52)53)46-39(55)34-18-13-19-50(34)42(58)32(45-26(5)51)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,44H,6-7,13,18-22H2,1-5H3,(H,45,51)(H,46,55)(H,47,56)(H,48,54)(H,49,57)(H,52,53)(H,59,60)/t24-,25-,31+,32+,33+,34+,36+,37+/m0/s1

>  <InChI Key>
DEJOFTGYMOOOMQ-XHOJCBQOSA-N

