
 CHEMBL2372521

205211  0  0  0  0  0  0  0  0999 V2000
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 95103  1  0  0  0
 95 96  1  0  0  0
 95193  1  0  0  0
 96 97  1  0  0  0
 96194  1  0  0  0
 96195  1  0  0  0
 97 98  1  0  0  0
 97196  1  0  0  0
 97197  1  0  0  0
 98 99  1  0  0  0
 98198  1  0  0  0
 98199  1  0  0  0
 99100  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
101200  1  0  0  0
101201  1  0  0  0
102202  1  0  0  0
102203  1  0  0  0
103204  1  0  0  0
103205  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372521

>  <PubChem CID>
73345689

>  <Formula>
C71H102N18O13S

>  <Molecular Weight>
1447.770000

>  <IUPAC Name>
(2S)-2-[[(2S)-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-[[(1S)-2-[[(1S)-2-[[2-[[(2S)-1-[[(2R)-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-(2,3-dihydro-1H-inden-1-yl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-1.0

>  <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(C4CCC5=CC=CC=C45)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=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](C4CCC5=CC=CC=C45)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C71H102N18O13S/c1-39(2)37-52(64(96)82-48(61(76)93)31-36-103-3)81-57(92)38-80-67(99)60(58-44-19-8-6-17-42(44)43-18-7-9-20-45(43)58)87-68(100)59(46-26-25-40-15-4-5-16-41(40)46)86-63(95)50(28-30-56(75)91)83-62(94)49(27-29-55(74)90)84-65(97)54-24-14-35-89(54)70(102)51(22-10-11-32-72)85-66(98)53-23-13-34-88(53)69(101)47(73)21-12-33-79-71(77)78/h4-9,15-20,39,46-54,58-60H,10-14,21-38,72-73H2,1-3H3,(H2,74,90)(H2,75,91)(H2,76,93)(H,80,99)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H,85,98)(H,86,95)(H,87,100)(H4,77,78,79)/t46?,47-,48+,49-,50-,51-,52-,53-,54-,59-,60-/m0/s1

>  <InChI Key>
GKKRAPYPAROMRG-YXRAUDDLSA-N

