
 CHEMBL2431723

122123  0  0  0  0  0  0  0  0999 V2000
    2.6182    6.0067   -6.0313 C   0  0  0  0  0
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   17.7810    7.9771    1.5495 H   0  0  0  0  0
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   18.6197    7.7861    3.9256 H   0  0  0  0  0
   19.1438    9.2308    3.0439 H   0  0  0  0  0
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M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL2431723

>  <PubChem CID>
73346321

>  <Formula>
C40H61N11O10

>  <Molecular Weight>
855.995000

>  <IUPAC Name>
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C2=CC=CO2

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=CO2

>  <InChI Std. ID>
InChI=1S/C40H61N11O10/c1-7-23(5)32(34(41)53)49-37(56)29(20-25-13-15-26(16-14-25)51(59)60)47-35(54)27(11-9-17-44-40(42)43)46-31(52)21-45-39(58)33(24(6)8-2)50-36(55)28(19-22(3)4)48-38(57)30-12-10-18-61-30/h10,12-16,18,22-24,27-29,32-33H,7-9,11,17,19-21H2,1-6H3,(H2,41,53)(H,45,58)(H,46,52)(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H4,42,43,44)/t23-,24-,27-,28-,29-,32-,33-/m0/s1

>  <InChI Key>
JMLUVXHKPBQLOM-DRMJLGPGSA-N

