
 CHEMBL1790461

114115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1790461

>  <PubChem CID>
56672658

>  <Formula>
C38H62N6O8

>  <Molecular Weight>
730.948000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <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)CC(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)CC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C38H62N6O8/c1-8-24(4)32(35(49)42-29(37(51)52)20-23(2)3)43-33(47)28(21-25-14-16-26(45)17-15-25)41-34(48)30-13-11-19-44(30)36(50)27(12-9-10-18-39)40-31(46)22-38(5,6)7/h14-17,23-24,27-30,32,45H,8-13,18-22,39H2,1-7H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,51,52)/t24-,27+,28+,29+,30+,32+/m1/s1

>  <InChI Key>
QSGQYEQTFPTNNN-SORYMUJRSA-N

