
 CHEMBL3951982

124126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3951982

>  <PubChem CID>
134144300

>  <Formula>
C40H65BrN10O8

>  <Molecular Weight>
893.926000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1(CCOC1C2=CC=C(C=C2)Br)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@]1(CCO[C@@H]1C2=CC=C(C=C2)Br)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C40H65BrN10O8/c1-5-24(4)31(35(54)48-29(37(56)57)22-23(2)3)49-38(58)40(17-21-59-32(40)25-13-15-26(41)16-14-25)50-34(53)30-12-9-20-51(30)36(55)28(11-8-19-46-39(44)45)47-33(52)27(43)10-6-7-18-42/h13-16,23-24,27-32H,5-12,17-22,42-43H2,1-4H3,(H,47,52)(H,48,54)(H,49,58)(H,50,53)(H,56,57)(H4,44,45,46)/t24-,27-,28-,29-,30-,31-,32+,40-/m0/s1

>  <InChI Key>
BWKHHYUDGQOMHK-SIDXGNBNSA-N

