
 CHEMBL344067

126127  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  60   2
M  CHG  2  59   1  60  -1
M  END

>  <Chemical Name>
CHEMBL344067

>  <PubChem CID>
44363424

>  <Formula>
C40H66N12O8

>  <Molecular Weight>
843.044000

>  <IUPAC Name>
(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-7-(methylamino)heptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
9

>  <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(CCCN=C(N)N)NC(=O)C(CCCCCNC)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](CCCN=C(N)N)NC(=O)[C@H](CCCCCNC)N=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C40H66N12O8/c1-6-25(4)33(37(57)48-31(39(59)60)22-24(2)3)49-35(55)30(23-26-15-17-27(53)18-16-26)47-36(56)32-14-11-21-52(32)38(58)29(13-10-20-45-40(41)42)46-34(54)28(50-51-43)12-8-7-9-19-44-5/h15-18,24-25,28-33,44,53H,6-14,19-23H2,1-5H3,(H,46,54)(H,47,56)(H,48,57)(H,49,55)(H,59,60)(H4,41,42,45)/t25-,28-,29+,30+,31+,32+,33+/m0/s1

>  <InChI Key>
CXWAZRVTUYPUGX-SEDOAQPGSA-N

