
 BDBM82078

111112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82078

>  <PubChem CID>
19609520

>  <Formula>
C36H58N8O9

>  <Molecular Weight>
746.907000

>  <IUPAC Name>
2-[[2-[[2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <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(CC(=O)N)NC(=O)C(CCCCN)N

>  <Isomeric 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(CC(=O)N)NC(=O)C(CCCCN)N

>  <InChI Std. ID>
InChI=1S/C36H58N8O9/c1-5-21(4)30(34(50)42-27(36(52)53)17-20(2)3)43-32(48)25(18-22-11-13-23(45)14-12-22)40-33(49)28-10-8-16-44(28)35(51)26(19-29(39)46)41-31(47)24(38)9-6-7-15-37/h11-14,20-21,24-28,30,45H,5-10,15-19,37-38H2,1-4H3,(H2,39,46)(H,40,49)(H,41,47)(H,42,50)(H,43,48)(H,52,53)

>  <InChI Key>
VKJAQCBNNAUEKB-UHFFFAOYSA-N

