
 CHEMBL343970

102103  0  0  0  0  0  0  0  0999 V2000
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   15.6736   11.6870   -7.0949 H   0  0  0  0  0
   14.9916   10.9968   -8.4037 H   0  0  0  0  0
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M  RAD  1  49   2
M  CHG  2  48   1  49  -1
M  END

>  <Chemical Name>
CHEMBL343970

>  <PubChem CID>
44360189

>  <Formula>
C33H53N9O7

>  <Molecular Weight>
687.843000

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

>  <XlogP>
1.2

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

>  <InChI Std. ID>
InChI=1S/C33H53N9O7/c1-5-21(4)28(31(46)38-26(33(48)49)18-20(2)3)39-29(44)25(19-22-10-12-23(43)13-11-22)37-30(45)27-9-7-17-42(27)32(47)24(40-41-35)8-6-15-36-16-14-34/h10-13,20-21,24-28,36,43H,5-9,14-19,34H2,1-4H3,(H,37,45)(H,38,46)(H,39,44)(H,48,49)/t21-,24-,25-,26-,27-,28-/m0/s1

>  <InChI Key>
DGOTZRGOUQWEBW-NICUNNCGSA-N

