CAS 1070867-85-4

(α1S,α4S,α8S)-α1,α4,α8-Tris[bis(carboxymethyl)amino]-11-[6-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]-δ1,δ4,δ8-trioxo-1,4,8,11-tetraazacyclotetradecane-1,4,8-tripentanoic acid

Description:

The chemical substance known as "(α1S,α4S,α8S)-α1,α4,α8-Tris[bis(carboxymethyl)amino]-11-[6-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]-δ1,δ4,δ8-trioxo-1,4,8,11-tetraazacyclotetradecane-1,4,8-tripentanoic acid" (CAS number 1070867-85-4) is a complex organic compound characterized by its multi-functional structure, which includes multiple carboxymethyl and amino groups. This compound features a tetraazacyclotetradecane backbone, indicating a cyclic structure with four nitrogen atoms integrated into the ring. The presence of trioxo groups suggests significant reactivity and potential for chelation with metal ions. Its intricate design implies potential applications in biochemistry, particularly in drug delivery or as a chelating agent due to its ability to form stable complexes with various metal ions. The thieno[3,4-d]imidazole moiety adds to its biological relevance, possibly enhancing its interaction with biological targets. Overall, this substance exemplifies the complexity and versatility of modern synthetic organic chemistry, with implications for medicinal chemistry and materials science.

Formula: C₅₉H₉₃N₁₁O₂₅S

InChI: InChI=1S/C59H93N11O25S/c71-43(12-3-1-7-21-61-44(72)13-6-5-11-42-55-38(37-96-42)62-59(95)63-55)60-22-8-2-4-14-45(73)64-23-9-24-66(47(75)19-16-40(57(91)92)69(33-51(81)82)34-52(83)84)29-30-67(48(76)20-17-41(58(93)94)70(35-53(85)86)36-54(87)88)26-10-25-65(28-27-64)46(74)18-15-39(56(89)90)68(31-49(77)78)32-50(79)80/h38-42,55H,1-37H2,(H,60,71)(H,61,72)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,62,63,95)/t38-,39-,40-,41-,42-,55-/m0/s1

InChI key: InChIKey=ROTBJHGOGUERSI-LNQQGTGFSA-N

SMILES: C(CCCC(NCCCCCC(NCCCCCC(=O)N1CCN(C(CC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)=O)CCCN(C(CC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)=O)CCN(C(CC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)=O)CCC1)=O)=O)[C@H]2[C@@]3([C@](CS2)(NC(=O)N3)[H])[H]

Synonyms:

• (α1S,α4S,α8S)-α1,α4,α8-Tris[bis(carboxymethyl)amino]-11-[6-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]-δ1,δ4,δ8-trioxo-1,4,8,11-tetraazacyclotetradecane-1,4,8-tripentanoic acid
• 1,4,8,11-Tetraazacyclotetradecane-1,4,8-tripentanoic acid, α1,α4,α8-tris[bis(carboxymethyl)amino]-11-[6-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]-δ1,δ4,δ8-trioxo-, (α1S,α4S,α8S)-