
 CHEMBL3808736

234238  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3808736

>  <PubChem CID>
127044072

>  <Formula>
C73H117N25O17S2

>  <Molecular Weight>
1681.017000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C)C(=O)O)NC(=O)C4CCCN4C(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1

>  <InChI Key>
AKZKEHWDJTYTMT-YTTRRXPYSA-N

