
 CHEMBL3634917

212215  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3634917

>  <PubChem CID>
122196440

>  <Formula>
C69H107N23O13

>  <Molecular Weight>
1466.763000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[2-acetamido-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C69H107N23O13/c1-41(2)34-52(91-63(102)53(36-43-16-6-4-7-17-43)86-57(96)40-82-56(95)39-84-60(99)51(35-44-25-27-46(94)28-26-44)81-37-45-18-8-5-9-19-45)62(101)89-49(22-13-31-79-68(74)75)61(100)88-48(21-12-30-78-67(72)73)59(98)83-38-54(85-42(3)93)64(103)90-50(23-14-32-80-69(76)77)66(105)92-33-15-24-55(92)65(104)87-47(58(71)97)20-10-11-29-70/h4-9,16-19,25-28,41,47-55,81,94H,10-15,20-24,29-40,70H2,1-3H3,(H2,71,97)(H,82,95)(H,83,98)(H,84,99)(H,85,93)(H,86,96)(H,87,104)(H,88,100)(H,89,101)(H,90,103)(H,91,102)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t47-,48-,49-,50-,51-,52-,53-,54?,55-/m0/s1

>  <InChI Key>
CYQSLOXDHLROCC-VRASZPPSSA-N

