
 Sub[-Tyr-Arg-Leu-Arg-Tyr-NH2]2

244247  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
Sub[-Tyr-Arg-Leu-Arg-Tyr-NH2]2

>  <PubChem CID>
44409454

>  <Formula>
C80H122N24O18

>  <Molecular Weight>
1708.006000

>  <IUPAC Name>


>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C(CCCCC(C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)N)N

>  <InChI Std. ID>
InChI=1S/C80H122N24O18/c1-43(2)37-59(71(115)95-57(15-9-35-93-79(87)88)69(113)103-63(75(119)120)41-47-21-29-51(107)30-22-47)101-67(111)55(13-7-33-91-77(83)84)97-73(117)61(39-45-17-25-49(105)26-18-45)99-65(109)53(81)11-5-6-12-54(82)66(110)100-62(40-46-19-27-50(106)28-20-46)74(118)98-56(14-8-34-92-78(85)86)68(112)102-60(38-44(3)4)72(116)96-58(16-10-36-94-80(89)90)70(114)104-64(76(121)122)42-48-23-31-52(108)32-24-48/h17-32,43-44,53-64,105-108H,5-16,33-42,81-82H2,1-4H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,109)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,119,120)(H,121,122)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t53?,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

>  <InChI Key>
FPKKOJOGVASCPV-NHMXRAEOSA-N

