10Panx, gap junction blocking peptide

Key facts

CAS number

955091-53-9

Form

Solid

form

Molecular weight

1242.3 Da

Molecular formula

C₅₈H₇₉N₁₅O₁₆

PubChem

44233736

Nature

Synthetic

Solubility

Soluble in DMSO to 50 mM

Soluble in water to 10 mM

Biochemical name

H-Trp-Arg-Gln-Ala-Ala-Phe-Val-Asp-Ser-Tyr-OH

Canonical smiles

CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)N

Isomeric smiles

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

InChi

InChI=1S/C58H79N15O16/c1-29(2)47(56(87)70-42(26-46(77)78)53(84)72-44(28-74)55(86)71-43(57(88)89)24-33-16-18-35(75)19-17-33)73-54(85)41(23-32-11-6-5-7-12-32)69-49(80)31(4)65-48(79)30(3)66-51(82)40(20-21-45(60)76)68-52(83)39(15-10-22-63-58(61)62)67-50(81)37(59)25-34-27-64-38-14-9-8-13-36(34)38/h5-9,11-14,16-19,27,29-31,37,39-44,47,64,74-75H,10,15,20-26,28,59H2,1-4H3,(H2,60,76)(H,65,79)(H,66,82)(H,67,81)(H,68,83)(H,69,80)(H,70,87)(H,71,86)(H,72,84)(H,73,85)(H,77,78)(H,88,89)(H4,61,62,63)/t30-,31-,37-,39-,40-,41-,42-,43-,44-,47-/m0/s1

InChiKey

JCJASTVQGSKHKZ-QZHJRRRASA-N

IUPAC Name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid