
 CHEMBL406442

203207  0  0  0  0  0  0  0  0999 V2000
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 96 97  1  0  0  0
 96196  1  0  0  0
 96197  1  0  0  0
 97 98  2  0  0  0
 98100  1  0  0  0
 98 99  1  0  0  0
 99198  1  0  0  0
 99199  1  0  0  0
100200  1  0  0  0
100201  1  0  0  0
101202  1  0  0  0
101203  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL406442

>  <PubChem CID>
44287984

>  <Formula>
C69H102N18O13S

>  <Molecular Weight>
1423.748000

>  <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-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-0.9

>  <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(CC1=CC=CC=C1)NC(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=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](CC1=CC=CC=C1)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C69H102N18O13S/c1-41(2)38-50(63(95)80-46(59(74)91)32-37-101-3)79-56(90)40-78-60(92)51(39-42-18-7-4-8-19-42)84-66(98)58(57(43-20-9-5-10-21-43)44-22-11-6-12-23-44)85-62(94)48(29-31-55(73)89)81-61(93)47(28-30-54(72)88)82-64(96)53-27-17-36-87(53)68(100)49(25-13-14-33-70)83-65(97)52-26-16-35-86(52)67(99)45(71)24-15-34-77-69(75)76/h4-12,18-23,41,45-53,57-58H,13-17,24-40,70-71H2,1-3H3,(H2,72,88)(H2,73,89)(H2,74,91)(H,78,92)(H,79,90)(H,80,95)(H,81,93)(H,82,96)(H,83,97)(H,84,98)(H,85,94)(H4,75,76,77)/t45-,46-,47-,48-,49-,50-,51-,52-,53+,58-/m0/s1

>  <InChI Key>
MMLQIMNWUNFRQK-QUFQHBKWSA-N

