
 CHEMBL3417376

214218  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3417376

>  <PubChem CID>
118734768

>  <Formula>
C66H110N22O16

>  <Molecular Weight>
1467.744000

>  <IUPAC Name>
(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]-3-methylbutanoic acid

>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCCCC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCCN)NC(=O)C(CC3=CN=CN3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C66H110N22O16/c1-6-7-15-42(62(101)88-29-14-21-49(88)61(100)85-52(37(4)5)64(103)104)81-59(98)47-19-12-27-86(47)51(91)33-75-53(92)39(16-8-9-24-67)78-57(96)45(31-38-32-72-35-76-38)83-58(97)46(34-89)84-56(95)44(30-36(2)3)82-54(93)40(17-10-25-73-65(68)69)79-60(99)48-20-13-28-87(48)63(102)43(18-11-26-74-66(70)71)80-55(94)41-22-23-50(90)77-41/h32,35-37,39-49,52,89H,6-31,33-34,67H2,1-5H3,(H,72,76)(H,75,92)(H,77,90)(H,78,96)(H,79,99)(H,80,94)(H,81,98)(H,82,93)(H,83,97)(H,84,95)(H,85,100)(H,103,104)(H4,68,69,73)(H4,70,71,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1

>  <InChI Key>
DGOUJOXCMKHATK-PTCZXMLUSA-N

