
 CHEMBL141910

114116  0  0  0  0  0  0  0  0999 V2000
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    9.5308    9.2272    1.4633 H   0  0  0  0  0
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M  RAD  1  54   2
M  CHG  2  53   1  54  -1
M  END

>  <Chemical Name>
CHEMBL141910

>  <PubChem CID>
44360527

>  <Formula>
C37H60N10O7

>  <Molecular Weight>
756.950000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
12

>  <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(CCCNCCN3CCNCC3)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](CCCNCCN3CCNCC3)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C37H60N10O7/c1-5-25(4)32(35(51)42-30(37(53)54)22-24(2)3)43-33(49)29(23-26-10-12-27(48)13-11-26)41-34(50)31-9-7-18-47(31)36(52)28(44-45-38)8-6-14-39-15-19-46-20-16-40-17-21-46/h10-13,24-25,28-32,39-40,48H,5-9,14-23H2,1-4H3,(H,41,50)(H,42,51)(H,43,49)(H,53,54)/t25-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
DFQQXMKBOBUIDP-YBEDAUBBSA-N

