
 CHEMBL405209

201206  0  0  0  0  0  0  0  0999 V2000
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 99197  1  0  0  0
100198  1  0  0  0
100199  1  0  0  0
101200  1  0  0  0
101201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL405209

>  <PubChem CID>
44287644

>  <Formula>
C69H100N18O13S

>  <Molecular Weight>
1421.732000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(1S)-2-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-(9H-fluoren-9-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C1C2=CC=CC=C2C3=CC=CC=C13)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C6CCCN6C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C1C2=CC=CC=C2C3=CC=CC=C13)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C69H100N18O13S/c1-39(2)36-50(62(94)80-46(59(74)91)30-35-101-3)79-56(90)38-78-66(98)58(57-43-20-9-7-18-41(43)42-19-8-10-21-44(42)57)85-63(95)51(37-40-16-5-4-6-17-40)84-61(93)47(26-28-54(72)88)81-60(92)48(27-29-55(73)89)82-64(96)53-25-15-34-87(53)68(100)49(23-11-12-31-70)83-65(97)52-24-14-33-86(52)67(99)45(71)22-13-32-77-69(75)76/h4-10,16-21,39,45-53,57-58H,11-15,22-38,70-71H2,1-3H3,(H2,72,88)(H2,73,89)(H2,74,91)(H,78,98)(H,79,90)(H,80,94)(H,81,92)(H,82,96)(H,83,97)(H,84,93)(H,85,95)(H4,75,76,77)/t45-,46-,47-,48-,49-,50-,51-,52-,53+,58-/m0/s1

>  <InChI Key>
PYSDZJJHPGCOLF-QUFQHBKWSA-N

