
 CHEMBL3417386

222227  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3417386

>  <PubChem CID>
118734778

>  <Formula>
C72H112N22O16

>  <Molecular Weight>
1541.826000

>  <IUPAC Name>
(E,2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-phenylpent-4-enoic acid

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCCCC(C(=O)N1CCCC1C(=O)NC(CC=CC2=CC=CC=C2)C(=O)O)NC(=O)C3CCCN3C(=O)CNC(=O)C(CCCCN)NC(=O)C(CC4=CN=CN4)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C/C=C/C2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C72H112N22O16/c1-4-5-20-48(68(107)94-35-16-27-56(94)67(106)88-50(70(109)110)22-11-19-43-17-7-6-8-18-43)87-65(104)54-25-14-33-92(54)58(97)39-81-59(98)45(21-9-10-30-73)84-63(102)52(37-44-38-78-41-82-44)90-64(103)53(40-95)91-62(101)51(36-42(2)3)89-60(99)46(23-12-31-79-71(74)75)85-66(105)55-26-15-34-93(55)69(108)49(24-13-32-80-72(76)77)86-61(100)47-28-29-57(96)83-47/h6-8,11,17-19,38,41-42,45-56,95H,4-5,9-10,12-16,20-37,39-40,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,106)(H,89,99)(H,90,103)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/b19-11+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

>  <InChI Key>
BTJKTFFTDMMWKG-WBKVLSSRSA-N

