
 CHEMBL8857

112113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL8857

>  <PubChem CID>
44265531

>  <Formula>
C37H60N6O9

>  <Molecular Weight>
732.920000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C37H60N6O9/c1-8-23(4)30(33(47)40-28(35(49)50)20-22(2)3)42-31(45)27(21-24-14-16-25(44)17-15-24)39-32(46)29-13-11-19-43(29)34(48)26(12-9-10-18-38)41-36(51)52-37(5,6)7/h14-17,22-23,26-30,44H,8-13,18-21,38H2,1-7H3,(H,39,46)(H,40,47)(H,41,51)(H,42,45)(H,49,50)/t23-,26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
HOJSZRFPBXUEAY-OBXVVNIGSA-N

