
 CHEMBL1802478

142146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802478

>  <PubChem CID>
56683368

>  <Formula>
C50H71N13O8

>  <Molecular Weight>
982.201000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CCN(CC1)N(C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CN)N5CCCCC5

>  <Isomeric SMILES>
C1CCN(CC1)N(C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CN)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C50H71N13O8/c51-32-43(65)55-33-44(66)56-39(29-35-17-6-1-7-18-35)46(68)60-42(34-64)48(70)58-40(30-36-19-8-2-9-20-36)47(69)57-38(23-16-24-54-50(52)53)45(67)59-41(31-37-21-10-3-11-22-37)49(71)63(61-25-12-4-13-26-61)62-27-14-5-15-28-62/h1-3,6-11,17-22,38-42,64H,4-5,12-16,23-34,51H2,(H,55,65)(H,56,66)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H4,52,53,54)/t38-,39-,40-,41-,42-/m0/s1

>  <InChI Key>
WHKGVVCZCPJAER-FDXDWZSASA-N

