1-[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl] 3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxopropyl]dithio]propanoate

CAS Registry Number®

858128-64-0
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CAS Name

1-[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl] 3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxopropyl]dithio]propanoate

Molecular Formula

C22H32N4O11S4

Molecular Mass

656.77

Cite this Page

1-[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl] 3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxopropyl]dithio]propanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=858128-64-0 (retrieved 2024-09-06) (CAS RN: 858128-64-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H32N4O11S4/c27-16(4-2-1-3-14-20-13(12-38-14)24-22(32)25-20)23-7-8-36-18(29)5-9-39-40-10-6-19(30)37-26-17(28)11-15(21(26)31)41(33,34)35/h13-15,20H,1-12H2,(H,23,27)(H2,24,25,32)(H,33,34,35)/t13-,14-,15?,20-/m0/s1

InChIKey

InChIKey=ZQFLLLCTGRIASY-OFIXBMALSA-N

SMILES

C(CCCC(NCCOC(CCSSCCC(ON1C(=O)C(S(=O)(=O)O)CC1=O)=O)=O)=O)[C@H]2[C@@]3([C@](CS2)(NC(=O)N3)[H])[H]

Canonical SMILES

O=C1NC2CSC(CCCCC(=O)NCCOC(=O)CCSSCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)C2N1

Other Names for this Substance

  • Propanoic acid, 3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxopropyl]dithio]-, 1-[2-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl] ester
  • 1-[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl] 3-[[3-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-3-oxopropyl]dithio]propanoate