
 CHEMBL2440900

114115  0  0  0  0  0  0  0  0999 V2000
    1.0019    0.3932   -5.5501 C   0  0  0  0  0
    0.4878   -0.2064   -4.4033 C   0  0  0  0  0
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    1.6234    1.6684    1.1122 C   0  0  0  0  0
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    3.0245    3.3669    0.1344 C   0  0  0  0  0
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    6.9684   -3.9906   -2.8545 H   0  0  0  0  0
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    9.1416   -3.2677   -3.4055 H   0  0  0  0  0
    9.8802   -4.1530    0.1142 H   0  0  0  0  0
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  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2440900

>  <PubChem CID>
73354089

>  <Formula>
C40H52F3N11O8

>  <Molecular Weight>
871.920000

>  <IUPAC Name>
N-(2-aminoethyl)-N'-[2-[[N'-[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]butanediamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)NC(=O)NCCNC(=O)CCC(=O)NCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)NC(=O)NCCNC(=O)CCC(=O)NCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C38H51N11O6.C2HF3O2/c39-19-21-42-31(50)17-18-32(51)43-22-23-45-38(55)49-36(40)44-20-7-12-30(34(52)46-24-26-13-15-27(16-14-26)25-47-37(41)54)48-35(53)33(28-8-3-1-4-9-28)29-10-5-2-6-11-29;3-2(4,5)1(6)7/h1-6,8-11,13-16,30,33H,7,12,17-25,39H2,(H,42,50)(H,43,51)(H,46,52)(H,48,53)(H3,41,47,54)(H4,40,44,45,49,55);(H,6,7)/t30-;/m1./s1

>  <InChI Key>
MSFCSRGFBOQVFY-VNUFCWELSA-N

