
 CHEMBL1802421

188190  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1802421

>  <PubChem CID>
53363098

>  <Formula>
C61H94N20O13

>  <Molecular Weight>
1315.550000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <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)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N

>  <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)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C61H94N20O13/c62-26-12-10-22-41(76-54(89)42(23-11-13-27-63)77-55(90)43(24-14-28-70-60(66)67)75-52(87)40(64)35-82)53(88)73-33-49(84)72-34-50(85)74-46(31-38-18-6-2-7-19-38)57(92)81-48(36-83)59(94)80-47(32-39-20-8-3-9-21-39)58(93)78-44(25-15-29-71-61(68)69)56(91)79-45(51(65)86)30-37-16-4-1-5-17-37/h1-9,16-21,40-48,82-83H,10-15,22-36,62-64H2,(H2,65,86)(H,72,84)(H,73,88)(H,74,85)(H,75,87)(H,76,89)(H,77,90)(H,78,93)(H,79,91)(H,80,94)(H,81,92)(H4,66,67,70)(H4,68,69,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
MFEMNVDLQMNRSM-UILVTTEASA-N

