
 CHEMBL2372517

210215  0  0  0  0  0  0  0  0999 V2000
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 86 87  1  0  0  0
 86190  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 93  1  0  0  0
 89 90  1  0  0  0
 89191  1  0  0  0
 90 91  1  0  0  0
 90192  1  0  0  0
 90193  1  0  0  0
 91 92  1  0  0  0
 91194  1  0  0  0
 91195  1  0  0  0
 92 93  1  0  0  0
 92196  1  0  0  0
 92197  1  0  0  0
 93 94  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96104  1  0  0  0
 96 97  1  0  0  0
 96198  1  0  0  0
 97 98  1  0  0  0
 97199  1  0  0  0
 97200  1  0  0  0
 98 99  1  0  0  0
 98201  1  0  0  0
 98202  1  0  0  0
 99100  1  0  0  0
 99203  1  0  0  0
 99204  1  0  0  0
100101  2  0  0  0
101103  1  0  0  0
101102  1  0  0  0
102205  1  0  0  0
102206  1  0  0  0
103207  1  0  0  0
103208  1  0  0  0
104209  1  0  0  0
104210  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372517

>  <PubChem CID>
73356306

>  <Formula>
C72H106N18O13S

>  <Molecular Weight>
1463.813000

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

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)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)[C@@H]1CCCN1C(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)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/C72H106N18O13S/c1-43(2)41-52(64(96)81-48(61(77)93)34-40-104-3)86-68(100)56-29-18-39-90(56)71(103)60(59(45-21-9-5-10-22-45)46-23-11-6-12-24-46)87-65(97)53(42-44-19-7-4-8-20-44)85-63(95)49(30-32-57(75)91)82-62(94)50(31-33-58(76)92)83-66(98)55-28-17-38-89(55)70(102)51(26-13-14-35-73)84-67(99)54-27-16-37-88(54)69(101)47(74)25-15-36-80-72(78)79/h4-12,19-24,43,47-56,59-60H,13-18,25-42,73-74H2,1-3H3,(H2,75,91)(H2,76,92)(H2,77,93)(H,81,96)(H,82,94)(H,83,98)(H,84,99)(H,85,95)(H,86,100)(H,87,97)(H4,78,79,80)/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1

>  <InChI Key>
JODIVSAUHZHVHM-CRAPKXISSA-N

