
 CHEMBL1802416

209212  0  0  0  0  0  0  0  0999 V2000
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105207  1  0  0  0
106208  1  0  0  0
106209  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802416

>  <PubChem CID>
53363097

>  <Formula>
C70H103N21O15

>  <Molecular Weight>
1478.726000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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>
-3.9

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <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)NC(=O)C(CC4=CC=C(C=C4)O)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)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C70H103N21O15/c71-30-12-10-22-48(84-62(100)49(23-11-13-31-72)85-63(101)50(24-14-32-79-69(75)76)87-67(105)55(40-92)90-60(98)47(73)34-45-26-28-46(94)29-27-45)61(99)82-38-57(95)81-39-58(96)83-53(36-43-18-6-2-7-19-43)65(103)91-56(41-93)68(106)89-54(37-44-20-8-3-9-21-44)66(104)86-51(25-15-33-80-70(77)78)64(102)88-52(59(74)97)35-42-16-4-1-5-17-42/h1-9,16-21,26-29,47-56,92-94H,10-15,22-25,30-41,71-73H2,(H2,74,97)(H,81,95)(H,82,99)(H,83,96)(H,84,100)(H,85,101)(H,86,104)(H,87,105)(H,88,102)(H,89,106)(H,90,98)(H,91,103)(H4,75,76,79)(H4,77,78,80)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

>  <InChI Key>
IZXBKKCBCNQZLO-GXTUYBNASA-N

