(2R)-3-[[3-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-3-oxidanylidene-2-(pyren-1-ylamino)propyl]disulfanyl]-2-(pyren-1-ylamino)propanoic acid

Systemtic Name: (2R)-3-[[3-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-3-oxidanylidene-2-(pyren-1-ylamino)propyl]disulfanyl]-2-(pyren-1-ylamino)propanoic acid Openeye Name: (2R)-3-[[3-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxy-3-oxo-2-(pyren-1-ylamino)propyl]disulfanyl]-2-(pyren-1-ylamino)propanoic acid CAS Name: (2R)-3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxo-2-(1-pyrenylamino)propyl]disulfanyl]-2-(1-pyrenylamino)propanoic acid IUPAC Name: (2R)-3-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxo-2-(pyren-1-ylamino)propyl]disulfanyl]-2-(pyren-1-ylamino)propanoic acid Traditional Name: (2R)-3-[[3-(2,5-diketo-3-sulfo-pyrrolidino)oxy-3-keto-2-(pyren-1-ylamino)propyl]disulfanyl]-2-(pyren-1-ylamino)propionic acid Formula: C42H31N3O9S3 MolecularWeight: 817.90524

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)N(C1=O)OC(=O)C(CSSCC(C(=O)O)NC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)NC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)S(=O)(=O)O

Isomeric SMILES

C1C(C(=O)N(C1=O)OC(=O)C(CSSC[C@@H](C(=O)O)NC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)NC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)S(=O)(=O)O

InChI

InChI=1S/C42H31N3O9S3/c46-35-19-34(57(51,52)53)40(47)45(35)54-42(50)33(44-31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)39(27)37(23)25)21-56-55-20-32(41(48)49)43-30-17-13-26-9-7-22-3-1-5-24-11-15-28(30)38(26)36(22)24/h1-18,32-34,43-44H,19-21H2,(H,48,49)(H,51,52,53)/t32-,33?,34?/m0/s1