
 CHEMBL2372516

208214  0  0  0  0  0  0  0  0999 V2000
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 90190  1  0  0  0
 90191  1  0  0  0
 91 92  1  0  0  0
 91192  1  0  0  0
 91193  1  0  0  0
 92 93  1  0  0  0
 92194  1  0  0  0
 92195  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
 96196  1  0  0  0
 97 98  1  0  0  0
 97197  1  0  0  0
 97198  1  0  0  0
 98 99  1  0  0  0
 98199  1  0  0  0
 98200  1  0  0  0
 99100  1  0  0  0
 99201  1  0  0  0
 99202  1  0  0  0
100101  2  0  0  0
101103  1  0  0  0
101102  1  0  0  0
102203  1  0  0  0
102204  1  0  0  0
103205  1  0  0  0
103206  1  0  0  0
104207  1  0  0  0
104208  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372516

>  <PubChem CID>
73353262

>  <Formula>
C72H104N18O13S

>  <Molecular Weight>
1461.797000

>  <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-[[(1S)-2-[(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-(9H-fluoren-9-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-0.4

>  <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(C2C3=CC=CC=C3C4=CC=CC=C24)NC(=O)C(CC5=CC=CC=C5)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)[C@@H]1CCCN1C(=O)[C@H](C2C3=CC=CC=C3C4=CC=CC=C24)NC(=O)[C@H](CC5=CC=CC=C5)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/C72H104N18O13S/c1-41(2)39-52(64(96)81-48(61(77)93)32-38-104-3)86-68(100)56-27-16-37-90(56)71(103)60(59-45-21-9-7-19-43(45)44-20-8-10-22-46(44)59)87-65(97)53(40-42-17-5-4-6-18-42)85-63(95)49(28-30-57(75)91)82-62(94)50(29-31-58(76)92)83-66(98)55-26-15-36-89(55)70(102)51(24-11-12-33-73)84-67(99)54-25-14-35-88(54)69(101)47(74)23-13-34-80-72(78)79/h4-10,17-22,41,47-56,59-60H,11-16,23-40,73-74H2,1-3H3,(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>
GRBXFGIHXZSNPP-CRAPKXISSA-N

