
 CHEMBL1802380

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802380

>  <PubChem CID>
53363899

>  <Formula>
C48H58FN11O9

>  <Molecular Weight>
952.058000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C48H58FN11O9/c49-34-20-18-33(19-21-34)26-40(62)54-27-41(63)55-28-42(64)56-37(24-31-13-6-2-7-14-31)45(67)60-39(29-61)47(69)59-38(25-32-15-8-3-9-16-32)46(68)57-35(17-10-22-53-48(51)52)44(66)58-36(43(50)65)23-30-11-4-1-5-12-30/h1-9,11-16,18-21,35-39,61H,10,17,22-29H2,(H2,50,65)(H,54,62)(H,55,63)(H,56,64)(H,57,68)(H,58,66)(H,59,69)(H,60,67)(H4,51,52,53)/t35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
WMHJWVACQAWJHH-MQDBWYGVSA-N

