
 CHEMBL344020

108109  0  0  0  0  0  0  0  0999 V2000
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   10.8168    2.1283    3.4284 H   0  0  0  0  0
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   13.7295    6.2003   -3.7556 H   0  0  0  0  0
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   18.5843    8.8799   -8.0716 H   0  0  0  0  0
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 50 51  2  0  0  0
M  RAD  1  51   2
M  CHG  2  50   1  51  -1
M  END

>  <Chemical Name>
CHEMBL344020

>  <PubChem CID>
44360330

>  <Formula>
C35H57N9O7

>  <Molecular Weight>
715.897000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(4-aminobutylamino)-2-azidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
7

>  <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(CCCNCCCCN)N=[N+]=[N-]

>  <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](CCCNCCCCN)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C35H57N9O7/c1-5-23(4)30(33(48)40-28(35(50)51)20-22(2)3)41-31(46)27(21-24-12-14-25(45)15-13-24)39-32(47)29-11-9-19-44(29)34(49)26(42-43-37)10-8-18-38-17-7-6-16-36/h12-15,22-23,26-30,38,45H,5-11,16-21,36H2,1-4H3,(H,39,47)(H,40,48)(H,41,46)(H,50,51)/t23-,26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
DDUDMHTVUYANAL-OBXVVNIGSA-N

